2006-04-27
Permissible growth rates for Birkhoff type universal harmonic functions.
230-243
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.07.006
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Armitage05
2006-04-27
<sub><i>p</i></sub><i>p</i>leq infinity.
182-197
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.07.004
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#HuL05
2006-04-27
Approximation of vectors fields by thin plate splines with tension.
198-229
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.07.005
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#BenbourhimB05
2006-04-27
On approximation numbers of Sobolev embeddings of weighted function spaces.
91-107
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.06.003
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Skrzypczak05
2006-04-27
Necessary conditions of convergence of Hermite-Fejér interpolation polynomials for exponential weights.
26-44
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.04.013
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Jung05
2006-04-27
A note on Bernstein and Markov type inequalities.
84-90
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.05.008
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#DryanovF05
2006-04-27
<i>n</i>-term rational approximation.
60-83
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.05.005
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Park05
2006-04-27
Ridge wavelets on the ball.
129-139
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.05.002
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#HemmatDS05
2006-04-27
<i>q</i><i>q</i><1.
151-158
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.07.001
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#WangM05
2006-04-27
Case study in bivariate Hermite interpolation.
140-150
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.06.001
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Shekhtman05
2006-04-27
Approximate solutions of the Golab-Schinzel equation.
21-25
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.04.011
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Chudziak05
2006-04-27
On the maximum value of Jacobi polynomials.
1-20
2005
136
Journal of Approximation Theory
1
http://dx.doi.org/10.1016/j.jat.2005.05.003
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#Krasikov05
2006-04-27
On best restricted range approximation in continuous complex-valued function spaces.
159-181
2005
136
Journal of Approximation Theory
2
http://dx.doi.org/10.1016/j.jat.2005.07.002
http://www.informatik.uni-trier.de/~ley/db/journals/jat/jat136.html#LiN05
2002-06-18
Algorithms for Identifying Boolean Networks and Related Biological Networks Based on Matrix Multiplication and Fingerprint Function.
331-343
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#AkutsuMK00
2002-06-18
Abstracts from TIGR's Fourth Annual Conference on Computational Genomics November 16-19, 2000, Baltimore, MD.
631-651
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#X00
2003-07-22
In Memoriam: Eugene L. Lawler.
255-256
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#X94
2002-06-12
Mathematical Modeling for Functional Divergence after Gene Duplication.
221-234
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Gu01
2002-01-03
A Segment-Based Dynamic Programming Algorithm for Predicting Gene Structure.
375-394
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Wu96
2002-06-12
Constrained Global Optimization for Estimating Molecular Structure from Atomic Distances.
523-548
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#WilliamsDA01
2002-01-03
A Method for Biomolecular Structural Recognition and Docking Allowing Conformational Flexibility.
631-654
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SandakNW98
2002-06-18
A Simple Iterative Approach to Parameter Optimization.
483-501
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ZienZL00
2003-06-30
Better Methods for Solving Parsimony and Compatibility.
391-408
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BonetSWY98
2002-06-18
Tissue Classification with Gene Expression Profiles.
559-583
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#Ben-DorBFNSY00
2002-01-03
Evolution of Metabolisms: A New Method for the Comparison of Metabolic Pathways Using Genomics Information.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#ForstS99
2003-06-27
Challenges in Integrating Biological Data Sources.
557-572
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#DavidsonOB95
2002-10-18
On Differential Variability of Expression Ratios: Improving Statistical Inference about Gene Expression Changes from Microarray Data.
37-52
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#NewtonKRBT01
2002-07-25
Assembling Genes from Predicted Exons In Linear Time with Dynamic Programming.
681-702
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Guigo98
2003-06-27
Locating Protein Coding Regions in Human DNA Using a Decision Tree Algorithm.
473-485
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Salzberg95
2002-06-18
NOTUNG: A Program for Dating Gene Duplications and Optimizing Gene Family Trees.
429-447
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ChenDF00
2003-06-27
Beyond the Information Maze.
539-546
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Letovsky95
2002-06-12
Algorithms for Identifying Protein Cross-Links via Tandem Mass Spectrometry.
571-583
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#ChenJC01
2002-06-12
Hierarchical Organization of Molecular Structure Computations.
409-422
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#ChenSA98
2002-01-03
Alignments without Low-Scoring Regions.
197-210
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#ZhangBM98
2002-01-03
Aligning a DNA Sequence with a Protein Sequence.
339-350
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#ZhangPM97
2003-06-27
Substitution Matrices and Hidden Markov Models.
487-491
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Baldi95
2002-06-18
Using Bayesian Networks to Analyze Expression Data.
601-620
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#FriedmanLNP00
2002-06-11
A Structural EM Algorithm for Phylogenetic Inference.
331-353
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#FriedmanNPP02
2003-02-21
Inference from Clustering with Application to Gene-Expression Microarrays.
105-126
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#DoughertyBBKCCBT02
2002-01-03
A Uniform Framework for Ordered Restriction Map Problems.
725-740
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Parida98
2002-01-03
Progressive Multiple Alignment with Constraints.
563-572
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#MyersSZM96
2002-06-18
RNA Pseudoknot Prediction in Energy-Based Models.
409-427
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#LyngsoP00
2005-07-12
Reducing Mass Degeneracy in SAR by MS by Stable Isotopic Labeling.
19-36
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Bailey-KelloggKSD01
2002-06-11
Large Scale Sequencing by Hybridization.
413-428
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#ShamirT02
2002-06-18
Comparison of Additive Trees Using Circular Orders.
731-744
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#MakarenkovL00
2002-06-12
Numerical Comparison of Several Approximations of the Word Count Distribution in Random Sequences.
349-359
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#RobinS02
2002-06-18
Systematic and Fully Automated Identification of Protein Sequence Patterns.
585-600
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#HartRSC00
2002-06-19
Geometric Invariant Core for the CL and CH1 Domains of Immunoglobulin Molecules.
673-684
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#StoyanovKGKC00
2002-06-12
A Discriminative Framework for Detecting Remote Protein Homologies.
95-114
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#JaakkolaDH00
2003-07-22
Using Substitution Matrices to Estimate Probability Distributions for Biological Sequences.
775-792
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#EskinNS02
2003-07-22
Protein Family Classification Using Sparse Markov Transducers.
187-214
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#EskinNS03
2002-01-03
An Algorithmic Approach to Multiple Complete Digest Mapping.
187-208
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#FasuloJKST99
2002-06-12
A Model for Measurement Error for Gene Expression Arrays.
557-569
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#RockeD01
2002-01-03
Numerical Taxonomy on Data: Experimental Results.
547-558
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#CohenF97
2004-07-09
Modeling Genetic Regulatory Dynamics in Neural Development.
429-442
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#WahdeH02
2002-01-03
Homology Detection via Family Pairwise Search.
479-492
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Grundy98
2003-07-22
A Suboptimal Algorithm for De Novo Peptide Sequencing via Tandem Mass Spectrometry.
1-12
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LuC03
2002-06-11
Geometric Algorithms for the Analysis of 2D-Electrophoresis Gels.
299-315
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#EfratHKSW02
2002-01-03
Constructing Additive Trees When the Error Is Small.
137-134
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#WangG98
2003-07-22
On the Complexity of Multiple Sequence Alignment.
337-348
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#WangJ94
2003-07-22
Statistical Methods for Analyzing Microarray Feature Data with Replications.
157-170
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#YangHBNELO03
2002-01-03
Over- and Underrepresentation of Short DNA Words in Herpesvirus Genomes.
345-360
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#LeungMS96
2003-06-27
The Polymerase Chain Reaction and Branching Processes.
63-86
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Sun95
2002-01-03
Modeling DNA Shuffling.
77-90
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Sun99
2003-06-27
Ordering Clone Libraries in Computational Biology.
207-218
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#DyerFS95
2002-06-18
Contig Selection in Physical Mapping.
395-408
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#HeberSFHV00
2002-01-03
Automated Gene Identification in Large-Scale Genomic Sequences.
325-338
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#XuU97
2002-06-12
Statistical Significance of Probabilistic Sequence Alignment and Related Local Hidden Markov Models.
249-282
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#YuH01
2002-01-03
Positional Statistical Significance in Sequence Alignment.
253-260
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#YuS99
2003-06-27
A Strategy for Database Interoperation.
573-586
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Karp95
2003-07-22
A Paradigm for Class Prediction Using Gene Expression Profiles.
505-512
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#RadmacherMS03
2002-01-03
Statistical Modelling and phylogenetic Analysis of a Deaminase Domain.
57-72
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#MianMHC98
2002-06-11
Modeling and Simulation of Genetic Regulatory Systems: A Literature Review.
67-103
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Jong02
2002-01-03
AMASS: A Structured Pattern Matching Approach to Shotgun Sequence Assembly.
163-186
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#KimS99
2004-11-17
Distinguishing Features of 16S rDNA Gene for Five Dominating Bacterial Genus Observed in Bioremediation.
819-830
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#RajePS02
2002-06-12
Computational Complexity of Multiple Sequence Alignment with SP-Score.
615-623
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Just01
2002-01-03
Sequence Alignment with Tandem Duplication.
351-368
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Benson97
2002-01-03
Modelling and Simulation of Motility in Actomyosin Systems.
73-86
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Bentil98
2002-06-12
Efficient Detection of Unusual Words.
71-94
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ApostolicoBLX00
2002-01-03
A Surface-Based Approach to DNA Computation.
255-266
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SmithCCLFLT98
2002-06-11
Predicting the Beta-Helix Fold from Protein Sequence Data.
261-276
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#CowenBMKB02
2003-07-22
Discovering Simple Regions in Biological Sequences Associated with Scoring Schemes.
171-186
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#WanLFW03
2003-07-22
The Inverse Problems for Some Topological Indices in Combinatorial Chemistry.
47-56
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LiLW03
2002-01-03
An Algorithm for Haplotype Analysis.
535-546
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#LinS97
2003-07-22
CASTOR: Clustering Algorithm for Sequence Taxonomical Organization and Relationships.
21-46
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LiuC03
2003-06-30
Interpretation of Pooling Experiments Using the Markov Chain Monte Carlo Method.
395-406
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#KnillST96
2002-06-12
Detection of Recombination in DNA Multiple Alignments with Hidden Markov Models.
401-427
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#HusmeierW02
2002-06-11
The Advantage of Functional Prediction Based on Clustering of Yeast Genes and Its Correlation with Non-Sequence Based Classifications.
193-210
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BiluL02
2002-01-03
Hunting for Trees in Binary Character Sets: Efficient Algorithms for Extraction, Enumeration and Optimization.
275-288
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Bryant96
2003-07-22
Error-Tolerant Pooling Designs with Inhibitors.
231-236
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#HwangL03
2002-06-12
Exact Distribution for the Local Score of One i.i.d. Random Sequence.
373-380
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#MercierD02
2002-01-03
Hardness of Flip-Cut Problems from Optical Mapping.
119-126
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#DancikHM97
2002-06-11
Finding Motifs Using Random Projections.
225-242
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BuhlerT02
2005-05-30
Fragment Collapsing and Splitting While Assembling High-Resolution Restriction Maps.
185-205
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#GillettDHC95
2003-06-27
Algorithms for Protein Structural Motif Recognition.
125-138
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Berger95
2004-01-08
Hen's Teeth and Whale's Feet: Generalized Characters and Their Compatibility.
515-525
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#BenhamKPW95
2002-06-19
Genomics via Optical Mapping II: Ordered Restriction Maps.
91-118
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#AnantharamanMS97
2002-06-11
Perfect Phylogenetic Networks with Recombination.
69-78
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#WangZZ01
2002-01-03
How Homologs Can Help to Predict Protein Folds Even Though They Cannot Be Predicted for Individual Sequences.
369-376
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BadretdinovF98
2002-06-18
Early Eukaryote Evolution Based on Mitochondrial Gene Order Breakpoints.
521-535
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#SankoffBDLB00
2002-01-03
Robust Proofs of NP-Hardness for Protein Folding: General Lattices and Energy Potentials.
1-22
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#HartI97a
2002-01-03
Base Pairing Probabilities in a Complete HIV-1 RNA.
253-274
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#HuynenPVS96
2002-06-12
Winnowing Sequences from a Database Search.
293-302
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#BermanZWKM00
2003-07-22
Mutation-Replication Statistics of Polymerase Chain Reactions.
831-848
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Piau02
2002-01-03
Biases in Amino Acid Replacement Matrices and Alignment Scores Due to Rate Heterogeniety.
307-318
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#KelleyC96
2003-06-27
A Note on Scoring Clones Given a Probe Ordering.
33-37
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#JainM95
2002-01-03
Algorithms for Computing and Integrating Physical Maps Using Unique Probes.
449-466
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#JainM97
2002-01-03
Torsional Relaxation for Biopolymers.
655-666
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#WongCC98
2002-06-11
An Algorithm for Approximate Tandem Repeats.
1-18
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#LandauSS01
2002-06-11
An Efficient Test for Comparing Sequence Diversity between Two Populations.
123-139
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#GilbertNME01
2003-07-22
A Combinatorial Toolbox for Protein Sequence Design and Landscape Analysis in the Grand Canonical Model.
721-742
2002
9
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#AspnesHKKS02
2002-06-12
The Effect of Nonhomogeneous Clone Length Distribution on the Progress of an STS Mapping Project.
47-57
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#SchbathBT00
2002-06-12
From Jabberwocky to Genome: Lewis Carroll and Computational Biology.
339-348
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Searls01
2002-01-03
Multiple Genome Rearrangement and Breakpoint Phylogeny.
555-570
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SankoffB98
2002-01-03
Phylogenetic Invariants for Genome Rearrangements.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#SankoffB99
2003-06-27
Exceptional Motifs in Different Markov Chain Models for a Statistical Analysis of DNA Sequences.
417-437
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#SchbathPT95
2002-08-26
Parallel Computing of Physical Maps--A Comparative Study in SIMD and MIMD Parallelism.
503-528
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#BhandarkarCA96
2002-06-12
On Combinatorial DNA Word Design.
201-219
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#MaratheCC01
2002-01-03
A Learning Method of Hidden Markov Models for Sequence Discrimination.
361-374
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Mamitsuka96
2002-06-12
Tsukuba BB: A Branch and Bound Algorithm for Local Multiple Alignment of DNA and Protein Sequences.
283-303
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Horton01
2002-01-03
Disk-Covering, a Fast-Converging Method for Phylogenetic Tree Reconstruction.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#HusonNW99
2002-01-03
Constructing and Counting Phylogenetic Invariants.
713-724
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#EvansZ98
2002-09-06
Trends in Computational Biology: A Summary Based on a RECOMB Plenary Lecture, 1999.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Wooley99
2002-01-03
A Polyhedral Approach to RNA Sequence Structure Alignment.
517-530
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#LenhofRV98
2003-07-22
Contrast Normalization of Oligonucleotide Arrays.
95-102
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Astrand03
2002-06-18
Potential Energy Function for Continuous State Models of Globular Proteins.
363-379
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#OhkuboC00
2003-07-22
A Portable Search Engine and Browser for the Entrez DataBase.
293-296
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#RiouxGL94
2003-07-04
A Database for Cell Signaling Networks.
747-
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Takai-IgarashiNK98
2003-07-22
A Combinatorial Approach to Protein Docking with Flexible Side Chains.
597-612
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#AlthausKLM02
2005-03-17
A Lower Bound on the Reversal and Transposition Diameter.
743-746
2002
9
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#MeidanisWD02
2003-07-22
Selected Papers from RECOMB'97 - Preface.
215-216
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#WatermanIP97
2002-01-03
Las Vegas Algorithms for Gene Recognition: Suboptimal and Error-Tolerant Spliced Alignment.
297-310
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SzeP97
2002-01-03
An Easy Case of Sorting by Reversals.
741-746
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Tran98
2003-07-22
A New Algorithm for DNA Sequence Assembly.
291-306
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#IduryW95
2002-06-11
Analysis Techniques for Microarray Time-Series Data.
317-330
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#FilkovSZ02
2003-07-22
Estimating and Evaluating the Statistics of Gapped Local-Alignment Scores.
575-596
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BaileyG03
2002-09-06
Score Distributions for Simultaneous Matching to Multiple Motifs.
45-60
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#BaileyG97
2002-09-06
Methods and Statistics for Combining Motif Match Scores.
211-222
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BaileyG98
2003-06-27
Improving the Practical Space and Time Efficiency of the Shortest-Paths Approach to Sum-of-Pairs Multiple Sequence Alignment.
459-472
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#GuptaKS95
2002-11-14
Bayesian Segmentation of Protein Secondary Structure.
233-248
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#SchmidlerLB00
2003-06-27
Characterizing Heterogeneous Molecular Biology Database Systems.
547-556
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#MarkowitzR95
2003-07-22
Probabilistic and Statistical Properties of Words: An Overview.
1-46
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ReinertSW00
2002-01-03
Spatial Codes and the Hardness of String Folding Problems.
13-36
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#NayakSZ99
2003-07-22
Minimum Energy Configurations of the 2-Dimensional HP-Model of Proteins by Self-Organizing Networks.
613-620
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#YanikogluE02
2003-11-25
DNA Workbench: A Database Package to Manage Regional Physical Mapping.
319-330
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#NadkarniCCMK96
2006-09-04
Pairwide and Multiple Identification of Three-Dimensional Common Substructures in Proteins.
41-56
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#EscalierPSV98
2002-01-03
Constructing Phylogenies from Quartets: Elucidation of Eutherian Superordinal Relationships.
377-390
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Ben-DorCGOP98
2002-06-12
An Efficient Statistic to Detect Over-and Under-Represented Words in DNA Sequences.
189-192
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Schbath97a
2002-01-03
A Dictionary-Based Approach for Gene Annotation.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#PachterBSBLKB99
2002-06-12
Fast Approximate Motif Statistics.
235-248
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Nicodeme01
2002-08-30
Minimal-Risk Scoring Matrices for Sequence Analysis.
219-236
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#WuNB99
2006-03-14
A Protein Class Database Organized with ProSite Protein Groups and PIR Superfamilies.
547-562
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#WuZC96
2002-01-03
On the Complexity of Protein Folding.
423-466
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#CrescenziGPPY98
2003-07-22
Fast and Accurate Phylogeny Reconstruction Algorithms Based on the Minimum-Evolution Principle.
687-706
2002
9
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#DesperG02
2002-06-18
Universal DNA Tag Systems: A Combinatorial Design Scheme.
503-519
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#Ben-DorKSY00
2003-07-22
Bayesian Hierarchical Model for Identifying Changes in Gene Expression from Microarray Experiments.
671-686
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BroetRR02
2002-05-29
An Iterative Algorithm for Correcting Sequencing Errors in DNA Coding Regions.
333-344
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#XuMU96
2002-06-18
On the Complexity of Positional Sequencing by Hybridization.
361-371
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Ben-DorPSS02
2002-01-03
An Efficient Computational Method for Globally Optimal Threading.
597-
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#XuXU98
2003-07-22
DNA Library Design for Molecular Computation.
215-230
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#PenchovskyA03
2002-08-30
Regression Analysis of Multiple Protein Structures.
585-596
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#WuSHB98
2002-06-12
Unfolding of Microarray Data.
443-461
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#GoryachevME02
2002-06-19
<sub>L</sub><sub>H</sub>Domains of Immunoglobulin Molecules.
467-478
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#GelfandKKS98
2002-06-12
Ligand-Receptor Pairing Via Tree Comparison.
59-70
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#BafnaHRV00
2002-01-03
A Mathematical Solution to a Network Designing Problem.
97-142
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Takahashi96
2002-01-03
Conserved Segment Identification.
559-
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SankoffFN97
2003-03-24
Recognition of Genes in Human DNA Sequences.
223-234
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#GelfandPAR96
2002-06-18
Structure Comparison and Structure Patterns.
685-716
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#EidhammerJT00
2002-01-03
Statistic Modeling, Phylogenetic Analysis and Strjucture Prediction of a Protein Splicing Domain Common to Infeins and Hedgehog Proteins.
193-
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#DalgaardMHM97
2002-01-03
Integrated Access to Metabolic and Genomic Data.
191-
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#KarpP96
2002-06-12
Algorithms for Optical Mapping.
303-316
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#KarpS00
2003-06-27
Method for Calculation of Probability of Matching a Bounded Regular Expression in a Random Data String.
25-31
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#SewellD95
2004-12-10
Estimating Dataset Size Requirements for Classifying DNA Microarray Data.
119-142
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#MukherjeeTRRECGM03
2002-06-11
Rapid Significance Estimation in Local Sequence Alignment with Gaps.
243-260
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Bundschuh02
2002-01-03
A Branch-and-Cut Approach to Physical Mapping of Chromosomes by Unique End-Probes.
433-448
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#ChristofJKMR97
2003-07-22
Zinc Finger Gene Clusters and Tandem Gene Duplication.
429-446
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#TangWY02
2002-01-03
Faster Multipoint Linkage Analysis Using Fourier Transforms.
1-8
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#KruglyakL98
2002-06-12
A New Estimator of Significance of Correlation in Time Series Data.
463-470
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#KruglyakT01
2002-01-03
Clustering Gene Expression Patterns.
281-297
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Ben-DorSY99
2002-10-18
Finding Genes in DNA with a Hidden Markov Model.
127-142
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#HendersonSF97
2002-01-03
A Self-Organizing Cognitive Network of Antibody Repertoire Development.
529-546
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Joshi96
2003-06-27
Physical Mapping of Chromosomes Using Unique Probes.
159-184
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#AlizadehKWZ95
2002-06-11
A Sequence Alignment Algorithm with an Arbitrary Gap Penalty Function.
177-190
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Dewey01
2003-06-27
Short Superstrings and the Structure of Overlapping Strings.
307-332
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#ArmenS95
2002-06-12
Hierarchy of Regions of Amino Acid Sequence with Respect to Their Role in the Protein Spatial Structure.
183-192
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#BerezovskyET00
2002-01-03
New Techniques for DNA Sequence Classification.
209-218
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#WangRSSWY99
2003-07-22
The Mutation Process of Microsatellites During the Polymerase Chain Reaction.
143-156
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LaiSAS03
2002-01-03
Probabilistic Learning in Immune Network: Weighted Tree Matching Model.
143-162
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#JoshiK96
2002-06-12
Evaluation Measures of Multiple Sequence Alignments.
261-276
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#GonnetKB00
2002-06-12
Approximate P-Values for Local Sequence Alignments: Numerical Studies.
549-556
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#StoreyS01
2003-06-30
Duplication-Based Measures of Difference Between Gene and Species Trees.
135-148
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#EulensteinMV98
2003-07-22
The Repetitive Sequence Database and Mining Putative Regulatory Elements in Gene Promoter Regions.
621-640
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#HorngHJWH02
2002-06-18
Testing for Differentially-Expressed Genes by Maximum-Likelihood Analysis of Microarray Data.
805-817
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#IdekerTSH00
2002-06-12
Scaling Laws and Similarity Detection in Sequence Alignment with Gaps.
115-141
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#DrasdoHL00
2002-10-18
A Bayesian Evolutionary Distance for Parametrically Aligned Sequences.
1-18
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#AgarwalS96
2003-06-27
ORFs and Genes: How Strong a Connection?
117-123
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Fickett95
2005-09-12
The Efficient Computation of Position-Specific Match Scores with the Fast Fourier Transform.
23-33
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#RajasekaranJS02
2004-11-17
Classifying and Counting Linear Phylogenetic Invariants for the Jukes-Cantor Model.
39-47
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#SteelF95
2002-06-11
Context-Specific Bayesian Clustering for Gene Expression Data.
169-191
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BarashF02
2003-07-22
Occurrence Probability of Structured Motifs in Random Sequences.
761-774
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#RobinDRSS02
2003-07-22
Bayesian Estimation of the Number of Inversions in the History of Two Chromosomes.
805-818
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#YorkDN02
2003-03-18
Delaunay Tessellation of Proteins: Four Body Nearest-Neighbor Propensities of Amino Acid Residues.
213-222
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#SinghTV96
2002-06-12
A Linear-Time Algorithm for Computing Inversion Distance between Signed Permutations with an Experimental Study.
483-491
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#BaderMY01
2002-08-05
Lattice Simulations of Aggregation Funnels for Protein Folding.
143-162
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#IstrailSK99
2002-12-19
DNA Segmentation Through the Bayesian Approach.
215-231
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#RamenskyMRT00
2003-07-22
A Computational Model for the Identification of Biochemical Pathways in the Krebs Cycle.
57-82
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#OliveiraBJDGC03
2004-11-17
Metrics on RNA Secondary Structures.
277-292
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#MoultonZSPP00
2002-06-12
A Greedy Algorithm for Aligning DNA Sequences.
203-214
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ZhangSWM00
2003-07-22
Identifying and Quantifying Sources of Variation in Microarray Data Using High-Density cDNA Membrane Arrays.
655-670
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#CoombesHKBSA02
2005-12-30
Improving Predicition of Protein Secondary Structure Using Structured Neural Networks and Multiple Sequence Alignments.
163-184
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#RiisK96
2002-01-18
Dynamic Programming Alignment Accuracy.
493-504
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#HolmesD98
2002-06-18
A Computational Method for NMR-Constrained Protein Threading.
449-467
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#XuXCE00
2002-01-03
On the Distribution of K-tuple Matches for Sequence Homology: A Constant Time Exact Calculation of the Variance.
87-100
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BensonS98
2002-06-11
MUSTA - A General, Efficient, Automated Method for Multiple Structure Alignment and Detection of Common Motifs: Application to Proteins.
93-121
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#LeibowitzNW01
2003-07-22
A Table-Driven, Full-Sensitivity Similarity Search Algorithm.
103-118
2003
10
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#MyersD03
2002-06-12
Translation Conditional Models for Protein Coding Sequences.
249-260
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#RodolpheM00
2002-06-18
Optimal Amnesic Probabilistic Automata or How to Learn and Classify Proteins in Linear Time and Space.
381-393
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ApostolicoB00
2002-01-03
Seqeunce Alignment in Molecular Biology.
173-196
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#ApostolicoG98
2002-01-03
Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Willett99
2002-01-03
Finding Intron/Exon Splice Junctions Using INFO, Interruption Finder and Organizer.
305-320
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#LaubS98
2003-07-22
Hidden Markov Models of the G-Protein-Coupled Receptor Family.
311-336
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#BaldiC94
2002-06-18
Distance-Based Reconstruction of Tree Models for Oncogenesis.
789-803
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#DesperJKMPS00
2002-06-18
Inferring Tree Models for Oncogenesis from Comparative Genome Hybridization Data.
37-52
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#DesperJKMPS99
2002-06-11
Using Motion Planning to Study Protein Folding Pathways.
149-168
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#AmatoS02
2005-07-01
DNA Sequencing With Positive and Negative Errors.
113-124
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#BlazewiczFKMW99
2003-07-22
Poisson Process Approximation for Sequence Repeats and Sequencing by Hybridization.
425
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#ArratiaMRW96
2002-01-03
<sup>2</sup><sup>2</sup>) Space.
405-418
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Lathrop99
2003-06-27
A Simplified Proof of the NP- and MAX SNP-Hardness of Multiple Sequence Tree Alignment.
509-514
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Wareham95
2002-06-12
Bayesian Estimation of Fold-Changes in the Analysis of Gene Expression: The PFOLD Algorithm.
585-614
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#TheilhaberBJF01
2002-01-03
Approaches to the Automatic Discovery of Patterns in Biosequences.
277-304
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BrazmaJEG98
2003-07-22
Estimation for Restriction Sites Observed by Optical Mapping Using Reversible-Jump Markov Chain Monte Carlo
505-516
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#LeeDW98
2003-07-22
Motif-Biased Protein Sequence Alignment.
297-310
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#Taylor94
2002-01-03
Fast Detection of Common Geometric Substructure in Proteins.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#ChewHKK99
2002-01-03
Ancestral Inference from Samples of DNA Sequences with Recombination.
479-502
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#GriffithsM96
2003-07-22
Predicting CNS Permeability of Drug Molecules: Comparison of Neural Network and Support Vector Machine Algorithms.
849
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#DonigerHY02
2006-10-23
Are Grammatical Representations Useful for Learning from Biological Sequence Data? - A Case Study.
493-521
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#MuggletonBSWTR01
2003-06-27
Physical Mapping by STS Hybridization: Algorithmic Strategies and the Challenge of Software Evaluation.
219-273
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#GreenbergI95
2002-06-18
Analysis of Variance for Gene Expression Microarray Data.
819-837
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#KerrMC00
2002-06-12
A Bayesian Model for Detecting Past Recombination Events in DNA Multiple Alignments.
159-170
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#McGuireWP00
2002-01-03
A Descriptive Analysis of Populations of Three-Dimemsional Structures Calculated from Primary Sequences of Proteins by Osiris.
349-
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BenahabilesGTB98
2003-03-24
Optimization of Protein Structure on Lattices Using a Self-Consistent Field Approach.
531-538
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#RevaRFS98
2003-06-27
Constructing Lattice Models of Protein Chains with Side Groups.
527-535
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#RevaROF95
2002-06-11
Multiplex Sequencing by Hybridization.
141-149
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Hubbell01
2002-06-12
Compound Poisson and Poisson Process Approximations for Occurrences of Multiple Words in Markov Chains.
223-254
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#ReinertS98
2002-06-12
Prediction of RNA Base Pairing Probabilities on Massively Parallel Computers.
171-182
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#FeketeHS00
2003-07-22
Computational Analysis of Gene Identification with SAGE.
513-526
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#ClarkLSW03
2002-06-12
Multistage Sequencing by Hybridization.
165-
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Kruglyak98
2002-01-03
On Constructing Radiation Hybrid Maps.
517-534
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Ben-DorC97
2002-01-03
On the Structure of the Scaffolding Core of Bacteriophage T4.
1-12
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#BergerHPS99
2002-06-12
Detection of Protein Coding Sequences Using a Mixture Model for Local Protein Amino Acid Sequence.
317-327
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#ThayerBB00
2005-03-10
A Biologically Consistent Model for Comparing Molecular Phylogenies.
493-507
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#MirkinMS95
2002-06-12
Amino Acid Substitution Matrices from an Artificial Neural Network Model.
471-481
2001
8
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#LinMT01
2003-06-27
Identification of New Members of a Carbohydrate Kinase-Encoding Gene Family.
451-458
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#WorleyKCMS95
2003-06-27
Sequencing Potential of Nested Strand Hybridization.
383-395
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#RazgulyaevRGC95
2002-06-11
On Relationship Inference Using Gamete Identity by Descent Data.
191-200
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#ZhaoL01
2003-07-22
Analysis of Information Content for Biological Sequences.
487-504
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Zhang03
2002-01-03
On a Mirkin-Muchnik-Smith Conjecture for Comparing Molecular Phylogenies.
177-188
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Zhang97
2002-06-11
Determination of Bias in the Relative Abundance of Oligonucleotides in DNA Sequences.
151-175
2001
8
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Elhai01
2003-09-04
Building Human Genome Maps with Radiation Hybrids.
487-504
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SlonimKSL97
2003-07-22
Super Pairwise Alignment (SPA): An Efficient Approach to Global Alignment for Homologous Sequences.
477-486
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#ShenYYH03
2002-06-11
Algorithms for Phylogenetic Footprinting.
211-223
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BlanchetteST02
2002-01-03
Approximation Algorithms for a Genetic Diagnostics Problem.
9-26
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#KosarajuSB98
2002-06-18
Preface: Special RECOMB 2000 Issue.
329-330
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#Shamir00
2003-06-27
Maximum Discrimination Hidden Markov Models of Sequence Consensus.
9-23
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#EddyMD95
2003-07-22
Pooling Strategies for Establishing Physical Genome Maps Using FISH.
467-486
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SunBAW97
2002-06-18
Matching Simulation and Experiment: A New Simplified Model for Simulating Protein Folding.
469-481
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#SorensonH00
2002-06-11
Protein Engineering Study of Protein L by Simulation.
35-54
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#SorensonH02
2003-06-27
Heterogeneous Molecular Biology Databases.
537-538
1995
2
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Markowitz95
2002-06-18
The Practical Use of the A* Algorithm for Exact Multiple Sequence Alignment.
655-671
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#LermenR00
2003-07-22
Robustness of Inference of Haplotype Block Structure.
13-20
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#SchwartzHBCI03
2002-01-03
Bioinformatics: Essential Infrastructure for Global Biology.
465-
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Robbins96
2002-06-18
Expectation and Variance of True and False Fragment Matches in DNA Restriction Mapping.
101-112
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SiegelRE98
2003-06-27
Analysis of tRNA Gene Sequences by Neural Network.
409-416
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#SunSZC95
2002-01-03
The Effects of Nested Primer Bindingg Sites on the Reproducibility of PCR: Mathematical Modeling and Simulation Studies.
235-252
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#SchierwaterMKS96
2002-06-18
Mutation-Tolerant Protein Identification by Mass Spectrometry.
777-787
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#PevznerDT00
2002-06-12
A Dynamic Programming Approach to De Novo Peptide Sequencing via Tandem Mass Spectrometry.
325-337
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#ChenKTRC01
2002-01-03
The Deferred Path Heuristic for the Generalized Tree Alignment Problem.
415-431
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SchwikowskiV97
2003-07-22
Mining Protein Sequences for Motifs.
707-720
2002
9
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#NarasimhanBGWXM02
2002-01-03
A Six-Point Condition for Ordinal Matrices.
143-156
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Kearney97
2002-01-03
Complete Families of Linear Invariants for Some Stochastic Models of Sequence Evolution, with and without Molecular Clock Assumption.
19-32
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#HendyP96
2003-07-22
Temporal Changes in Phosphoglycerate Kinase Coding Sequences: A Quantitative Measure.
83-94
2003
10
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ChattopadhyayC03
2003-07-22
T-Cell Epitope Prediction with Combinatorial Peptide Libraries.
527-540
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#SungZMS03
2002-01-03
Identifying Satellites and Periodic Repetitions in Biological Sequences.
539-554
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SagotM98
2002-01-03
De Novo Peptide Sequencing via Tandem Mass Spectrometry.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#DancikACVP99
2003-06-27
Modeling the Polymerase Chain Reaction.
49-61
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#WeissH95
2003-06-27
DNA Sequence Recognition by Hybridization to Short Oligomers.
355-370
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Milosavljevic95
2002-06-11
Optimal Sequencing by Hybridization in Rounds.
355-369
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#FriezeH02
2003-07-22
A Quantitative Comparison of DNA Sequence Assembly Programs.
257-270
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#MillerP94
2002-06-19
Representing and Reasoning about Protein Families Using Generative and Discriminative Methods.
849-862
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#MianD00
2002-01-03
A Sticker-Based Model for DNA Computation.
615-630
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#RoweisWBCGRA98
2002-01-03
Bayesian Restoration of a Hidden Markov Chain with Applications to DNA Sequencing.
261-
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#ChurchillL99
2002-06-11
Evolution of DNA or Amino Acid Sequences with Dependent Sites.
149-164
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#HaeselerS98
2002-01-03
On Applying Molecular Computation to the Data Encryption Standard.
53-64
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#AdlemanRRW99
2002-01-03
On the Reduction of Errors in DNA Computation.
65-76
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#RoweisW99
2002-06-11
Strong Feature Sets from Small Samples.
127-146
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#KimDBCBT02
2002-01-03
Central Limit Theorem from Renewal Theory for Several Patterns.
35-44
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#TanushevA97
2006-06-26
Rate Matrices for Analyzing Large Families of Protein Sequences.
381-399
2002
8
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#DevauchelleGHHMRT02
2006-05-18
Improved Background Correction for Spotted DNA Microarrays.
55-66
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#KooperbergFDT02
2002-01-03
Preface: Special RECOMB'99 Issue.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Istrail99
2002-10-18
A Decision Tree System for Finding Genes in DNA.
667-680
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SalzbergDFH98
2002-06-18
Optimization of Restriction Fragment DNA Mapping.
113-126
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#SiegelRMTE98
2002-06-11
Hitch-Hiking: A Parallel Heuristic Search Strategy, Applied to the Phylogeny Problem.
79-91
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Charleston01
2003-06-27
Toward a Characterization of Landscapes of Combinatorial Optimization Problems, with Special Attention to the Phylogeny Problem.
439-450
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Charleston95
2003-06-27
Fast Algorithms for Inferring Evolutionary Trees.
397-407
1995
2
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#AgarwalaFS95
2003-07-22
On Near-Optimal Alignments of Biological Sequences.
349-
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#NaorB94
2002-01-03
Transforming Rooted Agreement into Unrooted Agreement.
333-348
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Przytycha98
2002-11-14
An Algorithm for Finding Maximal Common Subtopologies in a Set of Protein Structures.
289-306
1996
3
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#KochLW96
2002-01-03
On Distinguishing Unique Combinations in Biological Sequences.
407-424
1996
3
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#SalamonTRT96
2002-01-03
Principal Component Analysis and Large-Scale Correlations in Non-Coding Sequences of Human DNA.
573-
1996
3
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#TeitelmanE96
2005-05-31
Current Limitations to Protein Threading Approaches.
217-226
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#SmithCBGRL97
2004-04-30
Generating Programs for Predicting the Activity of Functional Sites.
83-
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#PonomarenkoKK97
2002-01-03
Efficient Algorithms for Protein Sequence Design and the Analysis of Certain Evolutionary Fitness Landscapes.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#Kleinberg99
2002-06-11
Applications of Generalized Pair Hidden Markov Models to Alignment and Gene Finding Problems.
389-399
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#PachterAC02
2003-07-22
Combinatorial Properties of RNA Secondary Structures.
541-574
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Nebel03
2003-07-22
A Method for Prediction of Accessible Sites on an mRNA Sequence for Target Selection of Hammerhead Ribozymes.
641-654
2002
9
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#MercatantiRMMC02
2002-01-03
Approximate Matching of Network Expressions with Spacers.
33-52
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#Meyers96
2002-07-15
Assessing Gene Significance from cDNA Microarray Expression Data via Mixed Models.
625-637
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#WolfingerGWBHBAP01
2002-06-18
Approximate Statistics of Gapped Alignments.
91-112
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#MottT99
2004-01-08
A Simple Flexible Program for the Computational Analysis of Amyl Acyl Residue Distribution in Proteins: Application to the Distribution of Aromatic versus Aliphatic Hydrophobic Amino Acids in Transmembrane alpha-Helical Spanners of Integral Membrane Transport Proteins.
185-190
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#TsangS96
2003-06-27
Prediction of Function in DNA Sequence.
87-115
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Gelfand95
2002-01-03
Improved Splice Site Detection in Genie.
311-324
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#ReeseEKH97
2002-06-11
Fast Recovery of Evolutionary Trees with Thousands of Nodes.
277-297
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Csuros02
2002-01-03
Protein Structure and Energy Landscape Dependence on Sequence Using a Continuous Energy Function.
227-240
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#DillPR97
2002-06-18
DNA Sequencing with Transposons.
717-729
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#CawleyS00
2002-01-03
Path Costs in Evolutionary Tree Reconstruction.
163-176
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#HochbaumP97
2005-05-31
Performance of Threading Scoring Functions Designed Using New Optimization Method.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#BienkowskaRS99
2002-06-12
Inference of Haplotypes from Samples of Diploid Populations: Complexity and Algorithms.
305-323
2001
8
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Gusfield01
2002-06-18
Sequencing-by-Hybridization at the Information-Theory Bound: An Optimal Algorithm.
621-630
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#PreparataU00
2002-01-03
An Analysis of a Class of DNA Sequence Reading Molecules.
571-584
1998
5
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#WalkerGL98
2002-01-03
Protein Folding in the Hydrophobic-Hydrophilic(HP) Model is NP-Complete.
27-40
1998
5
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#BergerL98
2002-01-03
An Iterative Method for Improved Protein Structural Motif Recognition.
261-274
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#BergerS97
2005-05-12
ReAligner: A Program for Refining DNA Sequence Multi-Alignments.
369-384
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#AnsonM97
2003-07-22
Spline Methods for the Comparison of Physical and Genetic Maps.
465-476
2003
9
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#BerloffPL03
2003-09-15
Reconstructing Strings from Substrings.
333-353
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#SkienaS95
2002-06-11
Preface: Special RECOMB 2001 Issue.
147-148
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#Lengauer02
2002-06-18
Algorithms for Extracting Structured Motifs Using a Suffix Tree with an Application to Promoter and Regulatory Site Consensus Identification.
345-362
2000
7
Journal of Computational Biology
3-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#MarsanS00
2002-01-03
Construction of Physical Maps from Oligonucleotide Fingerprints Data.
237-252
1999
6
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#MayrazS99
2002-01-03
Fast Protein Folding in the Hydrophobic-Hydrophillic Model within Three-Eights of Optimal.
53-96
1996
3
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb3.html#HartI96
2002-01-03
Lattice and Off-Lattice Side Chain Models of Protein Folding: Linear Time Structure Prediction Better than 86% of Optimal.
241-260
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#HartI97
2002-06-18
Fidelity of Enzymatic Ligation for DNA Computing.
839-848
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#FaulhammerLL00
2002-01-03
Significantly Lower Entropy Estimates for Natural DNA Sequences.
125-
1999
6
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#LoewensternY99
2002-06-12
An Overview on the Distribution of Word Counts in Markov Chains.
193-201
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#Schbath00
2002-06-12
Coverage Processes in Physical Mapping by Anchoring Random Clones.
61-82
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Schbath97
2002-06-12
Estimation of the Mutation Rate During Error-prone Polymerase Chain Reaction.
143-158
2000
7
Journal of Computational Biology
1-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#WangZCS00
2003-06-27
Four Strikes Against Physical Mapping of DNA.
139-152
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#GoldbergGKS95
2002-01-03
Optimal Reconstruction of a Sequence from its Probes.
1999
6
Journal of Computational Biology
3/4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb6.html#FriezePU99
2003-07-22
Efficient Algorithms for Quantitative Trait Loci Mapping Problems.
793-804
2002
9
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#LjungbergHC02
2002-01-03
Local Rules for Protein Folding on a Triangular Lattice and Generalized Hydrophobicity in the HP Model.
275-296
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#AgarwalaBDDHFMS97
2003-07-22
A Novel Approach to Remote Homology Detection: Jumping Alignments.
747-760
2002
9
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#SpangRS02
2002-01-03
DNA Computing on Surfaces: Encoding Information at the Single Base Level.
267-276
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#LiuFTCS98
2002-06-11
Learning Gene Functional Classifications from Multiple Data Types.
401-411
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#PavlidisWCN02
2003-06-27
Toward Simplifying and Accurately Formulating Fragment Assembly.
275-290
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Myers95
2002-01-03
Iterative Stepwise Discriminant Analysis: A Meta-Algorithm for Detecting Quantitative Sequence Motifs.
703-712
1998
5
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Mallios98
2002-01-03
Markov Chain Monte Carlo Methods for Radiation Hybrid Mapping.
505-516
1997
4
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Heath97
2002-06-12
Identifying Differentially Expressed Genes in cDNA Microarray Experiments.
639-659
2001
8
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#BaggerlyCHSAZ01
2003-06-27
Computing with DNA.
1-7
1995
2
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#Beaver95
2003-06-27
Reconstruction of a String from Substring Precedence Data.
371-381
1995
2
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb2.html#RubinovG95
2002-06-11
A Gibbs Sampling Method to Detect Overrepresented Motifs in the Upstream Regions of Coexpressed Genes.
447-464
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#ThijsMLRMRM02
2005-05-18
A General Edit Distance between RNA Structures.
371-388
2002
9
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#JiangLMZ02
2002-01-03
Recognizing Circular Decompossible Metrics.
157-162
1997
4
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#Farach97
2002-06-18
An Algorithm Combining Discrete and Continuous Methods for Optical Mapping.
745-760
2000
7
Journal of Computational Biology
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#KarpPS00
2002-06-11
Towards Integration of Multiple Alignment and Phylogenetic Tree Construction.
23-34
1997
4
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#VingronH97
2002-06-11
On the Structure of Syntenic Distance.
53-67
2001
8
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb8.html#Liben-Nowell01
2002-06-11
Quality Control in Manufacturing Oligo Arrays: A Combinatorial Design Approach.
1-22
2002
9
Journal of Computational Biology
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb9.html#SenguptaT02
2003-11-03
Recent Developments in Linear-Space Alignment Methods: A Survey.
271-292
1994
1
Journal of Computational Biology
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb1.html#ChaoHM94
2002-06-18
Modeling Amino Acid Replacement.
761-776
2000
7
Journal of Computational Biology
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb7.html#MullerV00
2002-01-03
Relationship Information Contained in Gamete Identiti by Descent Data.
321-332
1998
5
Journal of Computational Biology
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb5.html#Browning98
2002-01-03
New Flexible Approaches for Multiple Sequence Alignment.
385-414
1997
4
Journal of Computational Biology
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb4.html#ShibuyaI97
2004-09-13
Sequencing by Hybridization by Cooperating Direct and Reverse Spectra.
499-508
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688147
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#HeathPY03
2004-09-13
An Efficient Algorithm for Statistical Multiple Alignment on Arbitrary Phylogenetic Trees.
869-889
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756122
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LunterMSH03
2004-09-13
Sorting by Short Swaps.
775-789
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539097
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#HeathV03
2004-09-13
On the Complexity of Fundamental Computational Problems in Pedigree Analysis.
763-773
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539088
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#PiccolboniG03
2004-09-13
Tests for Gene Clustering.
453-482
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688129
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#DurandS03
2004-09-13
Stochastic Roadmap Simulation: An Efficient Representation and Algorithm for Analyzing Molecular Motion.
257-281
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688011
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ApaydinBGHLV03
2004-09-13
Discovering Local Structure in Gene Expression Data: The Order-Preserving Submatrix Problem.
373-384
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688075
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Ben-DorCKY03
2006-04-26
Predicting RNA Secondary Structures with Arbitrary Pseudoknots by Maximizing the Number of Stacking Pairs.
981-995
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756186
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#IeongKLSY03
2004-09-13
An Algorithm to Enumerate Sorting Reversals for Signed Permutations.
575-597
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688200
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Siepel03
2004-09-13
Microarrays: How Many Do You Need?
653-667
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688246
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ZienFZL03
2004-09-13
Phase-Independent Rhythmic Analysis of Genome-Wide Expression Patterns.
521-536
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688165
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LangmeadYMD03
2004-09-13
Handling Long Targets and Errors in Sequencing by Hybridization.
483-497
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688138
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#HalperinHHS03
2004-09-13
Deconvolving Sequence Variation in Mixed DNA Populations.
635-652
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688237
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#WildenbergSS03
2004-09-13
On the Impossibility of Reconstructing Ancestral Data and Phylogenies.
669-676
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539015
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Mossel03
2004-09-13
Prediction of Protein Function Using Protein-Protein Interaction Data.
947-960
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756168
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#DengZMCS03
2004-09-13
Linear Models for Microarray Data Analysis: Hidden Similarities and Differences.
891-901
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756131
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Kerr03
2004-09-13
A Test for the Consecutive Ones Property on Noisy Data - Application to Physical Mapping and Sequence Assembly.
709-735
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539051
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LuH03
2004-09-13
A New Method for Mapping Discontinuous Antibody Epitopes to Reveal Structural Features of Proteins.
555-567
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688183
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#MumeyBKJAD03
2004-09-13
Continuous Representations of Time-Series Gene Expression Data.
341-356
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688057
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Bar-JosephGGJS03
2004-09-13
Significance of Interspecies Matches when Evolutionary Rate Varies.
537-554
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688174
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LiM03
2004-10-15
Set Association Analysis of SNP Case-Control and Microarray Data.
569-574
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688192
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#OttH03
2004-09-13
The Application of Rule-Based Methods to Class Prediction Problems in Genomics.
689-698
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539033
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#MichailidisS03
2004-09-16
PaTre: A Method for Paralogy Trees Construction.
791-802
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539105
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#PisantiMFFSPL03
2004-09-13
Haplotyping as Perfect Phylogeny: A Direct Approach.
323-340
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688048
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#BafnaGLY03
2004-09-13
Regression Approaches for Microarray Data Analysis.
961-980
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756177
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#SegalDC03
2004-09-13
Bayesian Estimation of Transcript Levels Using a General Model of Array Measurement Noise.
433-452
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688110
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#DrorMRMRY03
2006-01-31
Duplication Models for Biological Networks.
677-687
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539024
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ChungLDG03
2004-09-13
Fast and Simple Character Classes and Bounded Gaps Pattern Matching, with Applications to Protein Searching.
903-923
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756140
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#NavarroR03
2004-09-13
Picking Alignments from (Steiner) Trees.
509-520
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688156
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LamAP03
2006-10-25
Normalization of DNA-Microarray Data by Nonlinear Correlation Maximization.
751-762
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539079
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#FallerVTH03
2004-09-13
Mining the Biomedical Literature in the Genomic Era: An Overview.
821-855
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756104
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ShatkayF03
2004-09-13
Comparison of Minisatellites.
357-372
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688066
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#BerardR03
2004-09-13
Provably Sensitive Indexing Strategies for Biosequence Similarity Search.
399-417
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688093
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Buhler03
2004-09-13
Natural Selection and Algorithmic Design of mRNA.
419-432
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688101
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#CohenS03
2004-09-13
Recognition of Translation Initiation Sites of Eukaryotic Genes Based on an EM Algorithm.
699-708
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539042
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#WangOG03
2004-09-13
An Eulerian Path Approach to Global Multiple Alignment for DNA Sequences.
803-819
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756096
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ZhangW03
2004-09-13
Discriminative Motifs.
599-615
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688219
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Sinha03
2004-09-13
The Restriction Scaffold Problem.
385-398
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688084
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#Ben-DorKSS03
2004-09-13
Using Motion Planning to Map Protein Folding Landscapes and Analyze Folding Kinetics of Known Native Structures.
239-255
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688002
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#AmatoDS03
2004-09-13
Understanding Protein Flexibility through Dimensionality Reduction.
617-634
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688228
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#TeodoroPK03
2004-09-13
DNA Sequence Evolution with Neighbor-Dependent Mutation.
313-322
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688039
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ArndtBH03
2004-09-13
An Approximate Maximum Likelihood Approach, Applied to Phylogenetic Trees.
737-749
2003
10
Journal of Computational Biology
5
http://dx.doi.org/10.1089/106652703322539060
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#JonssonS03
2004-09-13
A Transition Probability Model for Amino Acid Substitutions from Blocks.
997-1010
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756195
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#VeerassamyST03
2004-09-13
Combining Pairwise Sequence Similarity and Support Vector Machines for Detecting Remote Protein Evolutionary and Structural Relationships.
857-868
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756113
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LiaoN03
2004-09-13
Probabilistic Disease Classification of Expression-Dependent Proteomic Data from Mass Spectrometry of Human Serum.
925-946
2003
10
Journal of Computational Biology
6
http://dx.doi.org/10.1089/106652703322756159
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#LilienFD03
2004-09-13
Monotony of Surprise and Large-Scale Quest for Unusual Words.
283-311
2003
10
Journal of Computational Biology
3/4
http://dx.doi.org/10.1089/10665270360688020
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb10.html#ApostolicoBL03
2004-11-17
Approximation of Protein Structure for Fast Similarity Measures.
299-317
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410355
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LotanS04
2005-03-01
From a Phylogenetic Tree to a Reticulated Network.
195-212
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416966
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#MakarenkovL04
2004-11-17
Gene Clustering Based on Clusterwide Mutual Information.
147-161
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416939
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ZhouWDRS04
2004-11-17
Physical Network Models.
243-262
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410382
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#YeangIJ04
2004-11-17
Transition Priors for Protein Hidden Markov Models: An Empirical Study towards Maximum Discrimination.
181-193
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416957
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#WistrandS04
2004-11-17
An Integrated Probabilistic Model for Functional Prediction of Proteins.
463-475
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410346
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#DengCS04
2004-11-17
Methods in Comparative Genomics: Genome Correspondence, Gene Identification and Regulatory Motif Discovery.
319-355
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410319
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#KellisPBBL04
2004-11-17
FlexProt: Alignment of Flexible Protein Structures Without a Predefinition of Hinge Regions.
83-106
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416902
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ShatskyNW04
2004-11-17
Extreme Value Distribution Based Gene Selection Criteria for Discriminant Microarray Data Analysis Using Logistic Regression.
215-226
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410445
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LiSG04
2004-11-17
Efficient Extraction of Mapping Rules of Atoms from Enzymatic Reaction Data.
449-462
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410337
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Akutsu04
2004-11-17
Scalable Heuristics for Design of DNA Probe Arrays.
429-447
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410391
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#KahngMPRZ04
2005-06-20
Optimizing Exact Genetic Linkage Computations.
263-275
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410409
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#FishelsonG04
2005-11-09
1001 Optimal PDB Structure Alignments: Integer Programming Methods for Finding the Maximum Contact Map Overlap.
27-52
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416876
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#CapraraCILW04
2004-11-17
Joint Classifier and Feature Optimization for Comprehensive Cancer Diagnosis Using Gene Expression Data.
227-242
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410463
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#KrishnapuramCH04
2004-11-17
A Local Alignment Metric for Accelerating Biosequence Database Search.
61-82
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416894
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#SpiroM04
2004-11-17
A Polynomial-Time Nuclear Vector Replacement Algorithm for Automated NMR Resonance Assignments.
277-298
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410436
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LangmeadYLWD04
2004-11-17
Combining Phylogenetic and Hidden Markov Models in Biosequence Analysis.
413-428
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410472
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#SiepelH04
2004-11-17
Haplotype Reconstruction from SNP Alignment.
505-516
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410454
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LiKW04
2004-11-17
Genomewide Conserved Epitope Profiles of HIV-1 Predicted by Biophysical Properties of MHC Binding Peptides.
125-145
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416920
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#SungS04
2004-11-17
Use of Runs Statistics for Pattern Recognition in Genomic DNA Sequences.
107-124
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416911
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Cheung04
2004-11-17
Multilevel Modeling and Inference of Transcription Regulation.
357-375
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410364
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#TanayS04
2004-11-17
Model-Based Inference of Haplotype Block Variation.
493-504
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410300
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#GreenspanG04
2005-06-13
Maximum Entropy Modeling of Short Sequence Motifs with Applications to RNA Splicing Signals.
377-394
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410418
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#YeoB04
2004-11-17
Determination of Local Statistical Significance of Patterns in Markov Sequences with Application to Promoter Element Identification.
1-14
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416858
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#HuangKZLW04
2004-11-17
Reconstructing Pathways in Large Genetic Networks from Genetic Perturbations.
53-60
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416885
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Wagner04
2004-11-17
Score Functions for Determining Regional Conservation in Two-Species Local Alignments.
395-411
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410328
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#RoskinDH04
2005-06-22
An Algorithm for an Automatic NOE Pathways Analysis of 2D NMR Spectra of RNA Duplexes.
163-179
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416948
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#AdamiakBFGKPS04
2004-11-17
Towards Optimally Multiplexed Applications of Universal Arrays.
476-492
2004
11
Journal of Computational Biology
2/3
http://dx.doi.org/10.1089/1066527041410373
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Ben-DorHKSSY04
2004-11-17
Incremental Paradigms of Motif Discovery.
15-25
2004
11
Journal of Computational Biology
1
http://dx.doi.org/10.1089/106652704773416867
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ApostolicoP04
2005-09-12
Approximate Multiple Protein Structure Alignment Using the Sum-of-Pairs Distance.
986-1000
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.986
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#YeJ04
2005-09-12
An Efficient Z-Score Algorithm for Assessing Sequence Alignments.
616-625
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.616
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BoothMWG04
2005-09-12
A Bayesian Network Classification Methodology for Gene Expression Data.
581-615
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.581
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#HelmanVAW04
2005-09-12
Folding Dynamics of Proteins from Denatured to Native State: Principal Component Analysis.
1149-1168
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1149
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#PalazogluGAE04
2005-09-12
LD-SPatt: Large Deviations Statistics for Patterns on Markov Chains.
1023-1033
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1023
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Nuel04
2005-09-12
The Role of Unequal Crossover in Alpha-Satellite DNA Evolution: A Computational Analysis.
933-944
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.933
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#AlkanEBST04
2005-09-12
Blind Source Separation and the Analysis of Microarray Data.
1090-1109
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1090
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ChiappettaRT04
2005-09-12
Sample Size for Identifying Differentially Expressed Genes in Microarray Experiments.
714-726
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.714
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#WangC04
2005-09-12
Identifying Interventional and Pathogenic Mechanisms by Generative Inverse Modeling of Gene Expression Profiles.
1135-1148
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1135
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#DejoriS04
2005-09-12
Hyperdigraph-Theoretic Analysis of the EGFR Signaling Network: Initial Steps Leading to GTP: Ras Complex Formation.
812-842
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.812
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#OliveiraJDBG04
2005-09-12
A Preprocessor for Shotgun Assembly of Large Genomes.
734-752
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.734
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#RobertsHYBD04
2005-09-12
An Empirical Bayesian Significance Test of cDNA Library Data.
1175-1188
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1175
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#GeE04
2005-09-12
Pooled Genomic Indexing (PGI): Analysis and Design of Experiments.
1001-1021
2004
11
Journal of Computational Biology
5
http://dx.doi.org/1001
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#CsurosM04
2005-09-12
ThurGood: Evaluating Assembly-to-Assembly Mapping.
800-811
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.800
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ShatkayMMFYS04
2005-09-12
Markov-Modulated Markov Chains and the Covarion Process of Molecular Evolution.
727-733
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.727
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#GaltierJ04
2005-09-12
Modeling and Analysis of Heterogeneous Regulation in Biological Networks.
1034-1049
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1034
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Gat-ViksTS04
2005-09-12
Efficient Exact p-Value Computation for Small Sample, Sparse, and Surprising Categorical Data.
867-886
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.867
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BejeranoFT04
2005-09-12
Recognition of the Helical Cytokine Fold.
1189-1200
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1189
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Conklin04
2005-09-13
Comparing DNA Damage-Processing Pathways by Computer Analysis of Chromosome Painting Data.
626-641
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.626
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LevyVCLSA04
2005-09-12
DNA Sequencing by Hybridization Using Semi-Degenerate Bases.
753-765
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.753
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#PreparataO04
2005-09-12
A Mixed Polyploid Model for Linkage Analysis in Outcrossing Tetraploids Using a Pseudo-Test Backcross Design.
562-580
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.562
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#WuMC04
2005-09-12
PROuST: A Comparison Method of Three-Dimensional Structures of Proteins Using Indexing Techniques.
1061-1072
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1061
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#CominGZ04
2005-09-12
Robust Sparse Hyperplane Classifiers: Application to Uncertain Molecular Profiling Data.
1073-1089
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1073
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BhattacharyyaGJGM04
2006-11-06
Towards Quality Control for DNA Microarrays.
945-970
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.945
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#SmithH04
2005-09-12
Spectral Decomposition for the Search and Analysis of RNA Secondary Structure.
1169-1174
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1169
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Barash04
2005-09-13
Fast Optimal Genome Tiling with Applications to Microarray Design and Homology Search.
766-785
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.766
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BermanBDGKS04
2005-09-12
Clustering Binary Fingerprint Vectors with Missing Values for DNA Array Data Analysis.
887-901
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.887
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#FigueroaBJ04
2005-09-12
A Note on Efficient Computation of Haplotypes via Perfect Phylogeny.
858-866
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.858
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BafnaGHY04
2005-09-12
A Statistically Driven Approach for Image Segmentation and Signal Extraction in cDNA Microarrays.
695-713
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.695
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BergemannLQZ04
2005-09-12
Temporal Aggregation Bias and Inference of Causal Regulatory Networks.
971-985
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.971
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BayCPS04
2005-09-12
Cue-Signal-Response Analysis of TNF-Induced Apoptosis by Partial Least Squares Regression of Dynamic Multivariate Data.
544-561
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.544
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#JanesKGASL04
2005-09-13
Fast Iterative Gene Clustering Based on Information Theoretic Criteria for Selecting the Cluster Structure.
660-682
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.660
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#GiurcarneanuTAOV04
2005-09-12
The Analysis of Stress-Induced Duplex Destabilization in Long Genomic DNA Sequences.
519-543
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.519
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#BenhamB04
2005-09-12
Algorithm and Data Structures for Efficient Energy Maintenance during Monte Carlo Simulation of Proteins.
902-932
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.902
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#LotanSHL04
2005-09-12
Permutation Pattern Discovery in Biosequences.
1050-1060
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1050
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#EresLP04
2005-09-12
A New Scoring Function and Associated Statistical Significance for Structure Alignment by CE.
787-799
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.787
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#JiaDSB04
2005-09-12
<sub>*</sub>0201.
683-694
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.683
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#ZhihuaYBBL04
2005-09-12
Closed-Loop Learning Control of Bio-Networks.
642-659
2004
11
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2004.11.642
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#KuFR04
2005-09-12
Accurate Detection of Very Sparse Sequence Motifs.
843-857
2004
11
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2004.11.843
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#HegerLH04
2005-09-12
Sequencing from Compomers: Using Mass Spectrometry for DNA de novo Sequencing of 200+ nt.
1110-1134
2004
11
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2004.11.1110
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb11.html#Bocker04
2005-09-12
Chromosomal Breakpoint Reuse in Genome Sequence Rearrangement.
812-821
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.812
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SankoffT05
2005-09-12
Wrap-and-Pack: A New Paradigm for Beta Structural Motif Recognition with Application to Recognizing Beta Trefoils.
777-795
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.777
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#MenkeKBC05
2005-09-12
Designing Multiple Simultaneous Seeds for DNA Similarity Search.
847-861
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.847
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SunB05
2005-09-12
Genome Phylogeny Based on Short-Range Correlations in DNA Sequences.
545-553
2005
12
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2005.12.545
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#DehnertPHH05
2005-09-12
Mining Genetic Epidemiology Data with Bayesian Networks Application to APOE Gene Variation and Plasma Lipid Levels.
1-11
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.1
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#RodinMCSB05
2005-09-12
Finding Anchors for Genomic Sequence Comparison.
762-776
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.762
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LippertZFMI05
2005-09-12
A Statistical Method for Constructing Transcriptional Regulatory Networks Using Gene Expression and Sequence Data.
229-246
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.229
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#XingL05
2005-09-12
Survival Trees for Analyzing Clinical Outcome in Lung Adenocarcinomas Based on Gene Expression Profiles: Identification of Neogenin and Diacylglycerol Kinase Expression as Critical Factors.
534-544
2005
12
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2005.12.534
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#BerrarSBDD05
2005-09-12
Toric Ideals of Phylogenetic Invariants.
457-481
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.457
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SturmfelsS05a
2005-09-12
Explore Biological Pathways from Noisy Array Data by Directed Acyclic Boolean Networks.
170-185
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.170
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LiL05
2005-09-12
Statistical Development and Evaluation of Microarray Gene Expression Data Filters.
482-495
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.482
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#PoundsC05
2005-09-12
Bayesian Normalization and Identification for Differential Gene Expression Data.
391-406
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.391
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#ZhangWSF05
2005-09-12
Epigenetic Hypothesis Tests for Methylation and Acetylation in a Triple Microarray System.
370-390
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.370
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LiSYHN05
2005-09-12
Parameter Estimation for a Mathematical Model of the Cell Cycle in Frog Eggs.
48-63
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.48
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#ZwolakTW05
2005-09-12
Stochastic Models Inspired by Hybridization Theory for Short Oligonucleotide Arrays.
882-893
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.882
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#WuI05
2006-04-03
Using Motion Planning to Study RNA Folding Kinetics.
862-881
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.862
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#TangKTSA05
2005-09-12
Probabilistic Assessment of Clone Overlaps in DNA Fingerprint Mapping via a Priori Models.
283-297
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.283
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Wendl05
2005-09-12
sFFT: A Faster Accurate Computation of the p-Value of the Entropy Score.
416-430
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.416
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Keich05
2005-09-12
Computing the Minimum Recombinant Haplotype Configuration from Incomplete Genotype Data on a Pedigree by Integer Linear Programming.
719-739
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.719
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LiJ05a
2005-09-12
Identifying Conserved Gene Clusters in the Presence of Homology Families.
638-656
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.638
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#HeG05
2005-09-12
Multiplexing Schemes for Generic SNP Genotyping Assays.
514-533
2005
12
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2005.12.514
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SharanGYB05
2005-09-12
Finding Motifs in Promoter Regions.
314-330
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.314
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#HertzbergZGD05
2005-09-12
Constructing Minimal Ancestral Recombination Graphs.
147-169
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.147
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SongH05
2005-09-12
Large Multiple Organism Gene Finding by Collapsed Gibbs Sampling.
599-608
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.599
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#ChatterjiP05
2005-09-12
Preface: Special RECOMB 2004 Issue.
567-568
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.567
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Gusfield05
2005-09-12
Space-Efficient Whole Genome Comparisons with BurrowsWheeler Transforms.
407-415
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.407
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Lippert05
2005-09-12
Reconstructing Reticulate Evolution in SpeciesTheory and Practice.
796-811
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.796
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#NakhlehWLJ05
2005-09-12
A Class of Edit Kernels for SVMs to Predict Translation Initiation Sites in Eukaryotic mRNAs.
702-718
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.702
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LiJ05
2005-09-12
Toric Ideals of Phylogenetic Invariants.
204-228
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.204
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SturmfelsS05
2005-09-12
The Degenerate Primer Design Problem: Theory and Applications.
431-456
2005
12
Journal of Computational Biology
4
http://dx.doi.org/10.1089/cmb.2005.12.431
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LinhartS05
2005-09-12
Motif-Based Protein Sequence Classification Using Neural Networks.
64-82
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.64
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#BlekasFL05
2005-09-12
Identification of Protein Complexes by Comparative Analysis of Yeast and Bacterial Protein Interaction Data.
835-846
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.835
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SharanIKSK05
2005-09-12
Word Sense Disambiguation in the Biomedical Domain: An Overview.
554-565
2005
12
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2005.12.554
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SchuemieKM05
2005-09-12
More Reliable Protein NMR Peak Assignment via Improved 2-Interval Scheduling.
129-146
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.129
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#ChenLRWXXJ05
2005-09-12
Analyzing Protein Lists with Large Networks: Edge-Count Probabilities in Random Graphs with Given Expected Degrees.
113-128
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.113
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#PradinesFRD05
2005-09-13
A Novel Ensemble-Based Scoring and Search Algorithm for Protein Redesign and Its Application to Modify the Substrate Specificity of the Gramicidin Synthetase A Phenylalanine Adenylation Enzyme.
740-761
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.740
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LilienSAD05
2005-09-12
Protein Similarity from Knot Theory: Geometric Convolution and Line Weavings.
609-637
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.609
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Erdmann05
2005-09-12
Finding Short DNA Motifs Using Permuted Markov Models.
894-906
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.894
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#ZhaoHS05
2005-09-12
An Efficient Algorithm for Sorting by Block-Interchanges and Its Application to the Evolution of Vibrio Species.
102-112
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.102
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LinLCT05
2005-09-12
Applications of Hidden Markov Models for Characterization of Homologous DNA Sequences with a Common Gene.
186-203
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.186
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#HobolthJ05
2005-09-12
Comparing Graph Representations of Protein Structure for Mining Family-Specific Residue-Based Packing Motifs.
657-671
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.657
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#HuanBWSPT05
2005-09-12
A Random Polymer Model of the Statistical Significance of Structure Alignment.
298-313
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#JiaD05
2005-09-12
An Efficient Algorithm to Compute the Landscape of Locally Optimal RNA Secondary Structures with Respect to the NussinovJacobson Energy Model.
83-101
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.83
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Clote05
2005-09-12
A Random Graph Approach to NMR Sequential Assignment.
569-583
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.569
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#Bailey-KelloggCP05
2005-09-12
A Discriminative Model for Identifying Spatial cis-Regulatory Modules.
822-834
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.822
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#SegalS05
2005-09-12
A Tool for Analyzing Mate Pairs in Assemblies (TAMPA).
497-513
2005
12
Journal of Computational Biology
5
http://dx.doi.org/10.1089/cmb.2005.12.497
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#DewWS05
2006-05-11
Finding Motifs with Insufficient Number of Strong Binding Sites.
686-701
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.686
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LeungCYRT05
2005-09-12
Linear Regression Models for Solvent Accessibility Prediction in Proteins.
355-369
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.355
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#WagnerAPM05
2005-09-12
A Pairwise Alignment Algorithm Which Favors Clusters of Blocks.
33-47
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.33
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#NedelecMGBDDT05
2005-09-12
Nonrandom Clusters of Palindromes in Herpesvirus Genomes.
331-354
2005
12
Journal of Computational Biology
3
http://dx.doi.org/10.1089/cmb.2005.12.331
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#LeungCXC05
2005-09-12
The URMS-RMS Hybrid Algorithm for Fast and Sensitive Local Protein Structure Alignment.
12-32
2005
12
Journal of Computational Biology
1
http://dx.doi.org/10.1089/cmb.2005.12.12
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#YonaK05
2005-09-12
Learning Multiple Evolutionary Pathways from Cross-Sectional Data.
584-598
2005
12
Journal of Computational Biology
6
http://dx.doi.org/10.1089/cmb.2005.12.584
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#BeerenwinkelRDHKSL05
2005-09-12
Modeling and Analysis of Protein Design under Resource Constraints.
247-282
2005
12
Journal of Computational Biology
2
http://dx.doi.org/10.1089/cmb.2005.12.247
http://www.informatik.uni-trier.de/~ley/db/journals/jcb/jcb12.html#NovW05
2003-05-09
A Samle Yet Accurate Boundary Element Method for Contituum Dielectric Calculations.
681-689
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#PurisimaN95
2003-04-03
Relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation.
42-48
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<42::AID-JCC4>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CastellGBC96
2003-04-03
Direct CI method in restricted configuration spaces.
178-184
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<178::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PaninS96
2003-03-31
Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra.
646-659
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BouSBMK97
2003-03-26
Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3, 4-dihydro-1aH-azirine[2, 3-c]pyrrol-2-one to cyanoketene-formaldimine complex.
912-922
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<912::AID-JCC10>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Calvo-LosadaQSS98
2005-04-14
Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.
1685-1692
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1685::AID-JCC1>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#MasgrauGL99
2003-05-09
Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds.
430-458
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<430::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MapleHJSH98
2003-03-27
Syn and anti aryl nitrenium ions.
231-243
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<231::AID-JCC5>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#FordHT99
2003-03-27
Multigrid high-order mesh refinement techniques for composite grid electrostatics calculations.
1731-1739
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1731::AID-JCC5>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Beck99
2003-03-27
Fast, approximate algorithm for detection of solvent-inaccessible atoms.
586-596
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<586::AID-JCC4>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WeiserSS99a
2003-03-27
Optimization of Gaussian surface calculations and extension to solvent-accessible surface areas.
688-703
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<688::AID-JCC4>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WeiserSS99b
2003-04-03
New implementation of and the modeling by the extended simulated annealing process to structures of T4 lysozyme mutants at the 86th residue.
476-488
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<476::AID-JCC8>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#EndoHNW96
2003-05-08
Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer.
565-579
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1029
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Li01
2004-09-07
Reference program for molecular calculations with Slater-type orbitals.
1284-1293
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1284::AID-JCC8>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RicoLAER98
2003-03-27
A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.
1422-1431
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ForesA99
2003-05-08
Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors.
2018-2027
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1150
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FilizolaTLV01
2003-03-26
Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas.
797-808
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<797::AID-JCC9>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#WeiserWSS98
2003-03-27
Relativistic density functional approach to open shells.
23-30
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#EschrigS99
2003-04-03
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics.
1564-1570
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1564::AID-JCC8>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KerdcharoenLR96
2004-11-15
A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water.
19-29
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<19::AID-JCC2>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#TunonMMRR96
2003-03-24
A fast annealing evolutionary algorithm for global optimization.
427-435
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10029
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CaiS02
2003-03-24
Combined QM/MM study of the opsin shift in bacteriorhodopsin.
96-105
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1159
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RajamaniG02
2003-05-08
PEPCAT - A new tool for conformational analysis of peptides.
446-461
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<446::AID-JCC4>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ODonohueMLBT00
2003-03-31
Parallel computation of second derivatives of RHF energy on distributed memory computers.
159-168
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<159::AID-JCC2>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MarquezOSD97
2003-03-31
Molecular symmetry and ab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals.
971-979
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<971::AID-JCC1>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CaoW97
2003-03-24
Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: On the correlation between crystal water sites, solvent density, and solvent dipole.
1323-1336
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10100
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HigoN02
2004-09-07
Comparing search strategies for finding global optima on energy landscapes.
1527-1532
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1527::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ForemanPRD99
2003-05-09
An Empirical Boundary Potential for Water Droplet Simulations.
951-972
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#EssexJ95
2003-03-26
An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond.
947-960
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<947::AID-JCC13>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#JensenB98
2003-05-08
Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods.
398-410
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<398::AID-JCC6>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#TalaricoBG00
2003-03-24
MM3 parametrization of four- and five-coordinated rhenium complexes by a genetic algorithm - Which factors influence the optimization performance?
282-290
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10000
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#StrassnerBH02
2003-05-09
Applicability of the WKB Method in Asymmetric Double Wells with Degenerate and Nondegenerate Minima.
125-131
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GelabertML94
2003-03-26
Parallel internally contracted multireference configuration interaction.
1215-1228
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1215::AID-JCC2>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DobbynKH98
2004-09-07
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4.
806-820
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LuqueBAO96
2003-05-09
The Molecular Structures and the Absorption Maxima of the H-Chromophores of t he Indigoid Dyes.
945-950
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Chen95
2003-04-03
Numerical calculation of molecular surface area. I.Assessment of Errors.
962-969
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<962::AID-JCC5>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BliznyukG96
2003-03-27
Simple method for locating possible ligand binding sites on protein surfaces.
983-988
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<983::AID-JCC9>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BliznyukG99
2003-03-27
Faster gradients for semiempirical methods.
629-635
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<629::AID-JCC9>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BliznyukR99
2003-03-27
Electron transfer reactivity of O2+O2- system in low-spin coupling: Ab Initio study at electron correlation level.
989-998
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<989::AID-JCC1>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BuSN99
2003-05-08
Stochastic generator of chemical structure. 4. Building polymeric systems with specified properties.
580-590
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1030
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Faulon01
2003-03-27
Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes.
760-771
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<760::AID-JCC2>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PonecD99
2006-01-13
Natural resonance theory: III. Chemical applications.
628-646
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<628::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GlendeningBW98
2003-03-27
Theoretical study of a vanadate peptide complex.
1254-1261
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Buhl99
2003-03-27
Is GVB-CI superior to CASSCF?
999-1008
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<999::AID-JCC2>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Cullen99
2003-03-26
Symmetry groups for unit cells in solids.
168-180
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<168::AID-JCC9>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Stewart98
2003-03-27
Toward the description of van der Waals interactions within density functional theory.
12-22
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LeinDG99
2006-01-13
Natural resonance theory: II. Natural bond order and valency.
610-627
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<610::AID-JCC4>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GlendeningW98a
2003-03-26
Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA.
1689-1697
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1689::AID-JCC2>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FischerCS98
2003-03-27
Implicit solvent models: Combining an analytical formulation of continuum electrostatics with simple models of the hydrophobic effect.
322-335
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<322::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WagnerS99
2003-05-09
A New Optimization Technique for Artificial Neural Networks Applied to Prediction of Force Constants of Large Molecules.
923-936
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#FischerPL95
2003-03-26
Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface.
144-153
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<144::AID-JCC7>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#TeppenYMS98
2003-03-27
Guidelines for publication of research results from force-field calculations.
1591-1592
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1591::AID-JCC13>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RaberG99
2004-09-07
DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules.
1205-1214
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1205::AID-JCC1>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AlikhaniS98
2003-05-08
Quantum mechanical study of regioselectivity of radical additions to substituted olefins.
675-691
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<675::AID-JCC7>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ArnaudVB00
2003-05-09
<sup>3</sup>) - O Single Bond.
1091-1104
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#TronchetK94
2003-04-03
Calculation of amino acid pKaS in a protein from a continuum electrostatic model: Method and sensitivity analysis.
1229-1244
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1229::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BerozaF96
2003-03-24
FA(I): Au+ and FA(II): Cu+ laser activity and photographic sensitization at the low coordinated surfaces of AgBr ab initio calculations.
1104-1120
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10109
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Shalabi02
2003-09-19
Support vector machines for predicting HIV protease cleavage sites in protein.
267-274
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10017
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CaiLXC02
2005-09-08
Molecular dynamics for proteins: Performance evaluation on massively parallel computers based on mesh networks using a space decomposition approach.
469-475
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<469::AID-JCC7>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BallestreroBR96
2003-05-09
Fast Geometry Optimization Using a Modifed Extended Hückel Method: Results for Molecules Containing H, C, N, O, and F.
733-746
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#DixonJ94
2003-03-31
Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics.
1632-1646
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1632::AID-JCC5>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DixonK97
2003-03-31
Fast Ewald sums for general van der Waals potentials.
1365-1370
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ChenCG97
2003-03-27
Automatic parameterization of force fields for liquids by simplex optimization.
1009-1017
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1009::AID-JCC3>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#FallerSBM99
2003-03-27
Flexible docking simulations: Scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm.
244-252
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<244::AID-JCC6>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#TrossetS99
2003-04-03
New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities.
1132-1141
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1132::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BlondelK96
2003-04-03
Parallel implementation of a protein structure refinement algorithm.
1217-1228
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1217::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GunnF96
2003-03-24
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds.
199-213
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.1166
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ChenYM02
2004-02-18
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
1113-1120
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MestresSDC94
2003-05-09
New Spherical-Cutoff Methods for Long-Range Forces in Macromolecular Simulation.
667-683
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SteinbachB94
2003-03-24
Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene.
895-910
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10089
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#NeugebauerRKH02
2003-05-09
Newton-Raphson Optimization of the Explicitly Correlated Gaussian Functions for Calculations of the Ground State of the Helium Atom.
54-60
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ZhangKA94
2003-05-08
Density functional finite cluster method for polarizability of large BeN three-dimensional systems.
230-240
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BegueP01
2004-11-12
On the Evaluation of the Solvent Polarization Apparent Charges in the Polarizable Contnuum Model: A New Formulation.
20-30
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CoitinoTC95
2003-03-31
Constrained optimization in delocalized internal coordinates.
1079-1095
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1079::AID-JCC12>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Baker97
2003-05-08
Predicting helical hairpins from sequences by Monte Carlo simulations.
582-589
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<582::AID-JCC7>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Derreumaux00
2003-03-27
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example.
911-920
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AmatC99
2003-05-08
B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*.
1565-1573
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1110
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HrovatWGB01
2003-04-03
Portable, parallel transformation: Distributed-Memory approach.
992-1001
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<992::AID-JCC8>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CovickS96
2003-03-24
Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems.
943-949
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10094
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BuenkerWILK02
2003-03-24
Assessment of the parallelization approach of d2_cluster for high-performance sequence clustering.
755-757
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10025
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CarpenterCWH02
2004-09-28
Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines.
1371-1391
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1371::AID-JCC5>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LiangCDLB97
2003-03-24
A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm.
1337-1346
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10133
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TakashimaYOKIMTN02
2003-05-09
Ab Initio Calculations of the Ultraviolet Resonance Raman Spectra of Uracil.
1261-1270
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#PeticolasR95
2003-05-08
Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.
607-625
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#VillaBGLBW00
2003-05-08
Adsorption integral equation via complex approximation with constraints: The Langmuir kernel.
191-200
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<191::AID-JCC3>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BushenkovRS00
2003-05-08
Adsorption integral equation via complex approximation with constraints: kernel of general form.
1058-1066
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1066
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BushenkovRS01
2004-09-28
Structures and Stabilization Energies of Methyl Anions with Main Group Stubstituens from the First Five Periods.
596-627
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#El-NahasS94
2003-05-08
Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries.
1552-1556
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1108
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Duke01
2003-03-24
Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations.
1472-1479
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10118
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#UrataTMTUS02
2003-03-24
CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis.
1375-1389
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10105
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#NovoselovSUVMK02
2003-03-27
The relationship between peptide plane rotation (PPR) and similar conformations.
947-955
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<947::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Parker99
2004-10-29
Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations.
1309-1317
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1309::AID-JCC3>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#VenturaKC96
2003-05-08
Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.
1956-1970
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1145
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BudinMTC01
2003-05-09
Molecular Mechanics (MM3) Calculations on Azoxy Compounds.
1446-1462
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FanA94
2003-03-24
Ab initio and DFT studies on van der Waals trimers: The OCS·(CO2)2 complexes.
444-455
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10041
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ValdesS02
2003-03-26
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose.
1111-1129
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1111::AID-JCC1>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BarrowsSCFT98
2006-05-16
Molecular mechanics and dynamics of biomolecules using a solvent continuum model.
1830-1842
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1134
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FogolariEVM01
2003-05-09
High-Precision Atomic Computations from Finite Element Techniques: Second-Order Correlation Energeis for Be, Ca, Sr, Cd, Yb, and Hg.
782-790
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FloresR94
2003-05-08
Theoretical determination of electron affinity and ionization potential of DNA and RNA bases.
1243-1250
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#RussoTG00
2003-04-03
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94.
490-519
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Halgren96
2003-03-27
MMFF VI. MMFF94s option for energy minimization studies.
720-729
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Halgren99
2003-05-09
Interaction between Carbon Dioxide and Naphthalene: A Molecular Modeling Approach.
580-587
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BattersbyDHTM94
2003-04-03
The isomers of ionized ethane.
1532-1540
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1532::AID-JCC4>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HudsonMG96
2003-05-08
Ab initio calculations on the and states of AlNC and simulation of the AlNC - emission spectra.
1896-1906
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1140
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#MokLCD01
2003-05-08
A theoretical study of catalytic hydration reactions of ethylene.
1292-1304
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1292::AID-JCC8>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#NakagawaTH00
2003-05-08
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase.
1205-1218
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1078
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SchulerDG01
2003-03-31
<sub>n</sub>, n = 1, 2, 4, 6).
601-608
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<601::AID-JCC1>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#StyszynkiCMV97
2003-04-03
Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface.
1520-1531
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1520::AID-JCC3>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#VarnekW96
2004-11-15
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties.
1572-1588
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KirtmanCL00
2003-03-24
Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach.
779-785
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10043
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Wullen02
2003-03-27
Relativistic all-electron density functional calculations.
51-62
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<51::AID-JCC7>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Wullen99
2003-04-03
Molecular dynamics simulation of a polymer chain in solution by collisional dynamics method.
1685-1695
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1685::AID-JCC1>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LemakB96
2003-05-08
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.
1433-1441
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HallHBH00
2003-05-08
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
1574-1589
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1111
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LeiningerSAS01
2003-03-31
Internal coordinate modeling of DNA: Force field comparisons.
1043-1055
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1043::AID-JCC8>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#FlattersZL97
2003-05-08
Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models.
17-34
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Schuurmann00
2003-03-26
Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method.
1526-1533
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1526::AID-JCC9>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#HanBLL98
2003-03-27
Program for analyzing knots represented by polygonal paths.
813-818
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<813::AID-JCC7>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HarrisH99
2003-04-03
Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods.
273-288
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<273::AID-JCC2>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HarrisL96
2003-05-08
Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands.
1011-1039
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#TiraboschiGGPD00
2003-05-08
Carbonyl insertion reaction into the PtC bond in heterobimetallic Pt(SnCl3)(PH3)2(CO)(CH3) compound: Theoretical study.
668-674
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<668::AID-JCC6>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#RochaA00
2003-03-31
Quantum-mechanical and molecular mechanics conformational analysis of 1, 5-cyclooctadiene.
254-259
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#RochaA97
2003-05-09
Error Evaluation in the Disign of a Special-Purpose Processor That Calculates Nonbonded Forces in Molecular Dynamics Simulations.
1120-1130
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#AmisakiFKMK95
2006-01-24
Molecular Dynamics Simulation with a Comtinuum Electrostatic Model of the Solvent.
1081-1095
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GolsonMM95
2003-05-08
Application of the multiensemble sampling to the hydration free energy.
1004-1009
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1061
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HanKMS01
2003-03-31
Effect of charge distribution on electrostatic chromophore - protein interactions in Bacteriorhodopsin.
677-693
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<677::AID-JCC8>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Nonella97
2003-03-24
Electronic state of small and large cavities for methane hydrate.
1071-1075
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10095
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#IdaME02
2003-05-08
Ability of fullerenes to act as 6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.
1881-1886
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1138
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#GohM01
2003-05-09
ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native Conformation.
488-506
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#AbagyanTK94
2003-03-26
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations.
1101-1109
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1101::AID-JCC10>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PanLY98
2003-05-09
Implementation of Artificial Intelligence for Automatic Drug Design. I. Stepwise Computation of the Interactive Drug-Design Sequence.
1393-1402
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#CohenS94
2003-05-09
Localization and Quantitative Evaluation of Potent Local Binding Sites on the Accessible Lennard-Jones Surface.
1459-1467
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CohenS95
2006-04-21
Numerical Evaluation of Three- and Four- Center Bielectronic Integrals Using Exponential- Type Atomic Orbitals.
1507-1512
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CescoDRPCGA95
2003-05-08
INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces.
1221-1228
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#PerssonBZ00
2003-03-27
Exploring the limits of gradient corrections in density functional theory.
63-69
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Becke99
2003-05-08
Collective motion artifacts arising in long-duration molecular dynamics simulations.
121-131
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<121::AID-JCC4>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ChiuCSJ00
2004-09-07
A generalized expression for the similarity of spectra: application to powder diffraction pattern classification.
273-289
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<273::AID-JCC1001>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#GelderWH01
2003-05-09
Parallel Computation of the MP2 Energy on Distributed Memory Computers.
395-404
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MarquezD95
2003-05-08
Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.
1562-1571
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KhandoginHY00
2003-05-09
Ab Initio Study of Low-Lying Electronic States of the PF2 Radical.
345-350
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Cai94
2003-05-08
Comparison of Hartree-Fock and Kohn-Sham determinants as wave functions.
8-16
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<8::AID-JCC2>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Bou00
2003-05-08
Computations of the Raman optical activity via the sum-over-states expansions.
426-435
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<426::AID-JCC1013>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Bou01
2004-02-19
Use of test particle calculations for the derivation of van der Waals parameters used in force fields.
211-220
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<211::AID-JCC6>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Hill97
2003-05-08
The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system.
1387-1404
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1387::AID-JCC6>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BuL00
2005-11-16
Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way.
1157-1165
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10092
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Pitarch-RuizSM02
2003-04-03
Derivation of fused-sphere molecular surfaces from properties of the electrostatic potential distribution.
1258-1268
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1258::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DuA96
2003-05-08
Universal solvation model based on conductor-like screening model.
340-366
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#DolneyHWLCT00
2003-03-31
Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model.
1061-1071
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1061::AID-JCC10>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Gao97
2003-05-08
Intramolecular chelation of Zn2+ by - and -mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability.
1038-1047
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1064
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TiraboschiFRG01
2003-03-31
Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical-point fluid Ar.
381-392
1997
18
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#FajardoB97
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<381::AID-JCC8>3.0.CO;2-Q
2003-05-08
Density functional studies of AnF6 (An=U, Np, and Pu) and UF6-nCln (n=1-6) using hybrid functionals: geometries and vibrational frequencies.
2010-2017
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1149
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Han01
2003-03-24
Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics.
1281-1296
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10111
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#AntonyGOHSB02
2003-05-09
An Efficient Simulation Technique for Electrostatic Free Energies with Applications to Azurin.
370-377
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SvenssonJ95
2003-04-03
Constant-NT simulations: Free energy difference method for excess adsorption.
1156-1162
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1156::AID-JCC8>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#SvenssonW96
2003-03-24
Rapidly converging lattice sums for nonelectrostatic interactions.
477-483
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10031
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KoF02
2003-03-24
Density functional theory for efficient ab initio molecular dynamics simulations in solution.
662-666
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10069
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#FattebertG02
2003-03-24
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes.
874-886
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10079
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiH02
2003-04-03
Molecular mechanics simulation studies of dienoic hydrocarbons: From alkenes to 1-Palmitoyl-2-linoleoyl-phosphatidylcholines.
1013-1024
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1013::AID-JCC10>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LiH96
2003-03-27
Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements.
597-603
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LiH99
2003-05-08
A theoretical study of solvent effect and reaction mechanism of electron transfer reaction between indole side chain and phenol side chain of peptide involving tryptophan and tyrosine.
1067-1081
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1067
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LiL01
2003-03-27
Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least-square algorithm.
655-664
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<655::AID-JCC1>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HuOL99
2003-03-27
Correlated motions analysis from molecular dynamics trajectories: Statistical accuracy on the determination of canonical correlation coefficients.
1571-1576
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1571::AID-JCC10>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Genest99
2003-05-08
Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water.
1458-1469
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MoG00
2003-04-03
Molecular mechanics calculations of conjugated amides and an ab initio investigation of acrylamide and its -amino derivative: Conformational analysis and rotational barriers.
396-408
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<396::AID-JCC2>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BergB96
2003-03-26
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals.
38-50
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<38::AID-JCC3>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FerenczyCNA98
2003-05-09
Atomic Charges Derived from a Fast and Accurate Method for Electrostatic Potentials Based on Modified AM1 Calculations.
200-207
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#WangF94
2003-05-08
Automatic parameterization of force field by systematic search and genetic algorithms.
1219-1228
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1079
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WangK01
2003-03-24
Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations.
920-927
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10082
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WangL02
2003-04-03
Computational developments in generalized valence bond calculations.
313-325
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<313::AID-JCC6>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#WangP96
2003-03-31
Prediction of peptide conformation: The adaptive simulated annealing approach.
323-329
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<323::AID-JCC3>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WangP97
2003-03-24
Comparative study of relativistic density functional methods applied to actinide species AcO22+ and AcF6 for Ac = U, Np.
834-846
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10056
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Garcia-HernandezLKMR02
2003-03-26
Molecular dynamics simulation of organic glass formers: I. ortho-terphenyl and 1, 3, 5-tri-naphthyl benzene.
86-93
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<86::AID-JCC7>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#OuC98
2003-05-08
A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution.
1262-1272
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1083
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PomelliTC01
2003-03-24
Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study.
685-696
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10062
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LeonZA02
2003-05-08
Mechanism of some 1: 2 hydrogen transfer reactions through bond variation indices.
1283-1291
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1283::AID-JCC7>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Rao00
2003-04-03
Molecular symmetry and ab initio calculations. II. Symmetry-Matrix and symmetry-Supermatrix in the Dirac-Fock method.
851-863
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<851::AID-JCC9>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CaoLCL96
2003-05-09
Force Field for Computation of Conformational Energies, Structures, and Vibrational Frequencies of Aromatic Polyesters.
752-768
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Sun94
2003-05-09
The Extended Law of Corresponding States and the Intermolecular Potentials for Je-He and Ne-Ne.
441-444
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BehnejadMN95
2003-03-31
Ab initio investigation of the diels-alder reaction between 2H-phosphole and phosphaethene: A model for phosphole dimerization.
198-210
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<198::AID-JCC5>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SalznerBM97
2003-03-24
A fast pairwise evaluation of molecular surface area.
737-745
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10035
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#VasilyevP02
2003-05-08
The valence bond calculations for conjugated hydrocarbons having 24-28 -electrons.
856-869
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<856::AID-JCC4>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#WuJ00
2003-03-26
Constraint dynamics algorithm for simulation of semiflexible macromolecules.
1555-1566
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1555::AID-JCC1>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#WuS98
2003-05-08
DFT approach to calculate electronic transfer through a segment of DNA double helix.
1109-1117
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1109::AID-JCC7>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#YeS00
2003-04-04
Docking of small ligands to low-resolution and theoretically predicted receptor structures.
189-197
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1165
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WojciechowskiS02
2003-05-08
Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone.
265-272
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<265::AID-JCC1000>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ItoN01
2003-03-27
Excitation energies of benzene from Kohn-Sham theory.
106-113
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HandyT99
2003-03-31
Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite.
562-568
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<562::AID-JCC9>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GreatbanksHS97
2003-03-27
Indexing and mapping of proteins using a modified nonlinear Sammon projection.
1049-1059
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1049::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ApostolS99
2003-03-26
Searching for saddle points of potential energy surfaces by following a reduced gradient.
1087-1100
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#QuappHIH98
2005-03-01
From explicit to implicit density functionals.
31-50
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<31::AID-JCC6>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#EngelD99
2003-05-08
Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction.
1167-1175
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1167::AID-JCC5>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MelendezGDS00
2003-03-24
Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?
1013-1030
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10063
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DerepasSBDM02
2006-10-26
Implementation of Reaction Field Methods in Quantum Chemistry Computer Codes.
37-55
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#VriesDJRDMT95
2003-03-27
The DFT route to NMR chemical shifts.
91-105
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BuhlKMM99
2003-05-09
Remarks on the Use of the Apparent Surface Charges /ASC) Methods in Solvation Problems: Iterative versus Matrix-Inversion Procedures and the Renormalization of the Apparent Charges.
1449-1458
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CammiT95
2003-05-09
A Density Functional Treatment of Organolithium Compounds: Comparison to Ab Initio, Semiempirical, and Epreimental Results.
1067-1080
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Khan95
2003-03-24
Evolution of physics-based methodology for exploring the conformational energy landscape of proteins.
28-34
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1154
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ScheragaPLLCRWA02
2003-05-08
Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics.
968-975
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1057
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TonioloP01
2004-09-28
Structure and stability of B+13 clusters.
203-214
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<203::AID-JCC13>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GuYTJS98
2003-05-08
MSINDO study of large silsesquioxanes.
1549-1553
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1549::AID-JCC11>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#JugW00
2003-04-03
Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol.
1804-1819
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1804::AID-JCC2>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KovacsKCH96
2003-04-03
Applications of spectral-Representation model as a potential method for Cu clusters.
1056-1067
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1056::AID-JCC13>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#TatewakiKSM96
2003-05-08
Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical.
1522-1535
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1105
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LeMK01
2003-04-03
Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set.
386-395
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#FreindorfG96
2003-03-24
Theoretical study on the mechanism of the 3CH2 + NO2 reaction.
1031-1044
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10075
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiuDTFS02a
2003-05-09
Ann Efficient Approach to Calculation of Zero-Flux Atimic Surfaces and Generation of Atimic Intergration Data.
1394-1404
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#StefanovC95
2003-03-27
Thoughts about density functional theory in 1998.
1
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<1::AID-JCC2>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Kohn99
2003-03-27
Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds.
897-910
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<897::AID-JCC1>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#FourreSCS99
2005-06-15
Expanding Molecular Dynamics Simulations to the NMR Time Scale. I. Studies of Conformational Interconversions of 1, 1-Difluoro-4.4-Dimethylcycloheptane Using MM3-MD.
769-781
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LiCA94
2003-03-26
Conformational search using a molecular dynamics-minimization procedure: Applications to clusters of coulombic charges, Lennard-Jones particles, and waters.
60-70
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<60::AID-JCC5>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LiLD98
2003-03-24
Linear scaling local correlation approach for solving the coupled cluster equations of large systems.
237-244
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10003
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiMJ02
2003-03-26
Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules.
1899-1908
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1899::AID-JCC10>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MoscardoPC98
2003-05-09
Numerical Solution of t he Nonlinear Poisson-Blotzmann Equation: Developing More Robust and Efficient Methods.
337-364
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HolstS95
2003-03-26
Directional hydrogen bonding in the MM3 force field: II.
1001-1016
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1001::AID-JCC2>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LiiA98
2003-05-08
Molecular polarizabilities and induced dipole moments in molecular mechanics.
813-825
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<813::AID-JCC1>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MaLA00
2003-05-09
Free Energy of Solvation of a Small Lennard-Jones Particle.
149-154
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LinW94
2003-05-09
Molecular Mechanics (MM3) Calculations on Alkyl Radicals.
283-299
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LiuA94
2003-03-24
Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2.
564-575
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10030
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiuF02
2003-05-08
Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of H.
2028-2039
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1151
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LiuN01
2003-03-27
Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities.
2-11
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<2::AID-JCC3>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LiuP99
2003-05-09
Combined Molecular Mechanical and Quantum Mechanical Potential Study of a Nucleophilic Addition Reaction in Solution.
1311-1318
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LiuS94
2003-05-08
MSINDO parameterization for third-row transition metals.
861-887
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1051
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BredowGJ01a
2003-03-31
Diabatic ordering of vibrational normal modes in reaction valley studies.
1282-1294
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1282::AID-JCC3>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KonkoliCK97
2006-05-03
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases.
1048-1057
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1065
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#CieplakCK01
2003-04-03
Enantioselective binding of -pinene and of some cyclohexanetriol derivatives by cyclodextrin hosts: A molecular modeling study.
931-939
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<931::AID-JCC2>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BlackPZL96
2003-03-24
A new molecular mechanics force field for the oxidized form of blue copper proteins.
697-705
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10084
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CombaR02
2006-01-24
Computing ionization states of proteins with a detailed charge model.
1633-1644
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1633::AID-JCC5>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AntosiewiczBEGM96
2003-05-09
Stability of Two-Dimensional Crystalline Aggregates of a PRotein Studied by Molecular Dynamics.
1278-1290
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#HigoYHTEN94
2003-03-26
Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas.
1110
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1110::AID-JCC11>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#WeiserWSS98a
2003-03-27
Comment on the validation of continuum electrostatics models.
1533-1536
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1533::AID-JCC6>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ScarsiC99
2003-04-03
Conformational analysis of nucleic acid molecules with flexible furanose rings in dihedral angle space.
910-917
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<910::AID-JCC14>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#TomimotoGW96
2003-05-09
Intervals and the Deduction of Drug Binding Site Models.
486-500
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Crippen95
2003-03-27
VRI: 3D QSAR at variable resolution.
1577-1585
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1577::AID-JCC11>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Crippen99
2003-05-08
Solvent effects by means of averaged solvent electrostatic potentials: Coupled method.
705-715
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<705::AID-JCC1>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SanchezMEV00
2003-03-26
Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion.
685-694
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<685::AID-JCC1>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RoccatanoBCSN98
2003-05-08
Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.
1598-1604
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1113
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SunojLRC01
2004-12-07
Estimating relative free energies from a single ensemble: Hydration free energies.
1604-1617
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1604::AID-JCC2>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SchaferGM99
2003-03-26
Theoretical description of solvent effects on fluorescence spectra of bulky charge transfer compound DMA-DMPP.
1584-1595
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1584::AID-JCC4>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ParuselSK98
2003-03-26
Bowl-shaped hydrocarbons related to C60.
189-194
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<189::AID-JCC11>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SchulmanD98
2003-03-31
Stochastic dynamics simulation of alanine dipeptide: Including solvation interaction determined by boundary element method.
1440-1449
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1440::AID-JCC2>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WanWXS97
2003-03-24
Genetic training of network using chaos concept: Application to QSAR studies of vibration modes of tetrahedral halides.
1357-1365
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10149
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LuSY02
2003-03-27
Molecular anharmonicity: A computer-aided treatment.
1716-1730
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1716::AID-JCC4>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ValleHV99
2003-05-09
Analysis of the Updated Hessian Matrices for Locating Transition Strucutres.
1326-1338
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BofillC95
2003-05-09
<sub>3</sub><sub>2</sub><sub>2</sub><sub>2</sub>OH: A Comparison of Theoretical Methods.
1176-1185
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Luke94
2003-05-09
Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method.
269-282
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#TheryRRMF94
2003-03-31
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions. I. Electrostatic potential derived atomic charges.
955-969
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<955::AID-JCC7>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Marynick97
2003-03-26
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I.
1456-1469
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Marynick98
2003-05-09
Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine.
1474-1482
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#WalkerMMJP95
2003-05-08
New parallel optimal-parameter fast multipole method (OPFMM).
1484-1501
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1102
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ChoiRG01
2003-05-08
Peptide free-energy profile is strongly dependent on the force field: Comparison of C96 and AMBER95.
748-762
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<748::AID-JCC4>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#OnoNHN00
2003-05-08
IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems.
1107-1112
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1070
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#MoritaS01
2003-05-09
Parallel Algorithm for Calculating Ro-Vibrational States of Diatomic Molecules.
144-148
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Neto94
2003-03-31
Geometry optimization of metal complexes using natural internal coordinates: Representation of skeletal degrees of freedom.
45-55
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<45::AID-JCC5>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Berces97
2004-02-18
Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites.
1507-1514
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10130
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SefcikDCG02
2003-04-03
Further test of the isolated pentagon rule: Thermodynamic and kinetic stabilities of C84 fullerene isomers.
1387-1394
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1387::AID-JCC1>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AiharaOYO96
2003-05-08
A density functional theory study of the dimers of HX (X = F, Cl, and Br).
1590-1597
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1112
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#RankinB01
2003-05-08
Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes.
562-571
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<562::AID-JCC5>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BosqueM00
2003-05-09
Harmonic Analysis of Large Systems. II. Comaprison of Different Protein Models.
1543-1553
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#JanezicK95
2003-05-09
Conformational Sampling of Hydrocarbon and Lipid Chains in an Orienting Potential.
208-226
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#HardyP94
2003-05-08
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
1049-1074
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#WangCK00
2003-05-09
Monte Carlo Simulations on Short Single-Stranded Oligonucleotides. I. Application to RNA Trimers.
433-445
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GhomiVH94
2003-03-24
Accurate prediction of proton chemical shifts. II. Peptide analogues.
492-497
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10044
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WangHP02
2003-05-08
Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters.
1334-1339
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1091
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WangLL01
2005-11-03
Implementation of the ECEPP Algorithm, the Monte Carlo Minimization Method, and the Electrostatically Driven Monte Carlo Method on the Kendall Square Research KSR1 Computer.
1153-1163
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#RipollPGSL95
2003-05-09
Parameterization and Evaluation of a Flexible Water Model.
501-511
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Ferguson95
2003-05-08
A united-residue force field for off-lattice protein-structure simulations. II. Parameterization of short-range interactions and determination of weights of energy terms by Z-score optimization.
874-887
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<874::AID-JCC2>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LiwoPWROS97
2003-03-27
Comparison of density functional theory models' ability to reproduce experimental 13C-NMR shielding values.
1299-1303
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1299::AID-JCC10>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Wiberg99
2003-05-08
Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data.
1983-1994
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1147
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HigoSWN01
2003-03-31
Efficiency of monte carlo minimization procedures and their use in analysis of NMR data obtained from flexible peptides.
240-253
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<240::AID-JCC8>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MeirovitchM97
2003-03-31
Ab initio geometry optimization for large molecules.
1473-1483
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1473::AID-JCC5>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#EckertPW97
2004-12-02
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations.
1121-1125
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10022
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ShepardSL02
2003-03-26
Fast summation boundary element method for calculating solvation free energies of macromolecules.
1494-1504
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1494::AID-JCC6>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Purisima98
2003-04-03
Ab initio and density functional theory study of structures and energies for dimethoxymethane as a model for the anomeric effect.
757-766
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<757::AID-JCC1>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KneislerA96
2003-03-24
Computational alanine scanning of the 1: 1 human growth hormone-receptor complex.
15-27
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1153
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HuoMK02
2003-04-03
Fast lookup tables for interatomic interactions.
1857-1862
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1857::AID-JCC6>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HuntC96
2003-05-08
MCDP: an advanced tool to simulate comb-like polymers.
162-171
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<162::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LeonAEL01
2003-03-26
New approach for representation of molecular surface.
1805-1815
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1805::AID-JCC2>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#CaiZM98
2004-02-26
Dipole moment derivatives and integrated intensities for the vibrational transitions of N2 HF.
1339-1343
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1339::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#McDowell96
2003-03-31
Relation of the force constant of a bond to the electric field at a nucleus.
1664-1667
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1664::AID-JCC8>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#McDowell97
2003-03-24
Efficient linear algebra routines for symmetric matrices stored in packed form.
306-309
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10027
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#AhlrichsT02
2003-05-08
Exploring the similarities between potential smoothing and simulated annealing.
531-552
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<531::AID-JCC3>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HartPP00
2003-05-08
A charge analysis derived from an atomic multipole expansion.
79-88
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SwartDS01
2003-03-27
Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size.
1752-1759
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1752::AID-JCC7>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Hartke99
2003-03-26
Theoretical study of structure of alkali metal cyanates and isocyanates and their related ion pair SN2 reactions.
1325-1336
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1325::AID-JCC1>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LeungS98
2005-04-20
Long Time Overdamped Langevin Dynamics of Molecular Chains.
997-1012
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Gronbech-JensenD94
2003-05-09
Incorporating the Protein-Dipole Langevin-Dipole Model into Tanford-Kirkwood Theory.
1468-1473
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ZhexinFYY95
2003-03-27
The role of -type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6).
1304-1313
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1304::AID-JCC11>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KauppMM99
2003-05-08
Molecular dynamics simulation of thymine glycol-lesioned DNA reveals specific hydration at the lesion.
1723-1731
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1127
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Pinak01
2003-03-24
Spectral density calculation by using the Chebyshev expansion.
310-318
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10010
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#IkegamiI02
2004-12-07
Density Functional Theory and Moleculer Clusters.
1315-1325
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HobzaSR95
2003-03-24
Water polarizability in condensed phase: Ab initio evaluation by cluster approach.
1466-1471
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10169
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Morita02
2003-05-09
Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems.
729-742
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MestersS95
2003-04-03
Parametrization of GROMOS force field for oligosaccharides and assessment of efficiency of molecular dynamics simulations.
1068-1084
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1068::AID-JCC14>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#OttM96
2003-04-03
A comparison of a direct search method and a genetic algorithm for conformational searching.
1142-1151
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1142::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#MezaJFT96
2003-03-27
Comprehensive ab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies.
365-382
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<365::AID-JCC8>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PavankumarSYSRH99
2003-05-09
Cluster Analysis of Molecular Conformations.
899-916
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ShenkinM94
2003-03-31
Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics.
1190-1199
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1190::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SekusakS97
2003-05-08
Molecular mechanics-based measures of steric effects: Customized code to compute Ligand repulsive energies.
239-246
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<239::AID-JCC7>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BubelDW00
2003-05-09
Ab Initio Calculation of Molar Volumes: Compariso with Experiment and Use in Solvation Models.
365-394
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#WongWF95
2003-03-26
Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere.
811-819
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<811::AID-JCC1>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Alvarez-IdaboyDV98
2003-05-08
Ground-state structures of polymers.
1944-1955
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1144
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HauckM01
2003-05-08
Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
882-900
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<882::AID-JCC6>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#PerczelC00
2003-03-27
Exact analytical loop closure in proteins using polynomial equations.
819-844
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<819::AID-JCC8>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WedemeyerS99
2003-05-09
Conformational Sensitivity Analysis of FKBP-FK506/ Rapamycin Complexes.
1074-1090
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SusnowSO94
2003-05-09
Principal Component Analysis of Dipeptides.
963-980
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SusnowSR94
2003-03-27
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure.
1693-1701
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1693::AID-JCC2>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PomelliTCB99
2003-05-08
Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
1153-1166
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1153::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#AdamoB00
2003-03-26
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
418-429
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AdamoB98
2003-05-09
Calculating the Electric Potential of Macromolecules: A Simple Method for Molecular Surface Triangulation.
512-516
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ZhexinYY95a
2003-05-09
Recersed Stereochemical Preference in Binding of Ro31-8959 to HIV-1 Proteinase: A Free Energy Perturbation Analysis.
1241-1253
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#RaoM94
2003-04-03
Use of multivariate methods in the analysis of calculated reaction pathways.
1197-1216
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1197::AID-JCC2>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AlsbergJB96
2003-05-08
Iterative method for finding the low-energy conformations based on the concept of molecular volumes.
1353-1360
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1353::AID-JCC3>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Raos00
2003-03-26
Graphical approach for defining natural internal coordinates.
504-511
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<504::AID-JCC3>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PyeP98
2003-05-08
Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes.
1536-1541
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1106
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TakahashiKSMA01
2003-03-26
Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory.
1300-1314
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1300::AID-JCC10>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#TazartesAC98
2004-09-28
A polarizable electrostatic model of the N-methylacetamide dimer.
1933-1943
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1143
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#MannforsMPK01
2003-03-24
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.
1497-1506
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10127
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RenP02
2006-02-22
Toward high-performance computational chemistry: II. A scalable self-consistent field program.
124-132
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<124::AID-JCC10>3.0.CO;2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HarrisonGKBWSAHLFNTETSWFLS96
2003-05-09
A Highly Portable Parallel Implementation of AMBER4 Using the Message Passing Interface Standart.
1420-1427
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#VincentM95
2004-03-09
Analysis and prediction of hydrogen bonding in protein-DNA complexes using parallel processors.
1712-1725
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1712::AID-JCC3>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CampbellDGWYEG96
2003-05-08
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs.
216-229
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<216::AID-JCC9>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KrakaC01
2003-03-24
Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects.
128-137
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1161
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RocchiaSNACH02
2003-03-27
Guidelines for presentation of methodological choices in the publication of computational results: Ab initio electronic structure calculations.
1587-1590
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1587::AID-JCC12>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Boggs99
2003-04-03
A metropolis Monte Carlo method for analyzing the energetics and dynamics of lipopolysaccharide supramolecular structure and organization.
238-249
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<238::AID-JCC10>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#JungMH96
2003-05-09
On the Analytical Calculation o van der Waals Surfaces and Volumes: Some Numerical Aspects.
507-523
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Petitjean94
2003-05-09
Geometric Molecular Similarity from Volume-Based Distance Minimization Application to Saxitoxin and Tetrodotoxin.
80-90
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Petitjean95
2004-12-07
Parametrization of aliphatic CHn united atoms of GROMOS96 force field.
535-547
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<535::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DauraMG98
2003-03-26
Optimizing efficiency of perturbative Monte Carlo method.
1632-1638
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1632::AID-JCC9>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#EvansT98
2003-05-09
Ab Initio SCF Calculations on Low-Energy Conformers of Cyclohexaglycine.
146-153
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BohmB95
2005-09-08
A new procedure for exact ring closure.
870-881
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<870::AID-JCC5>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BenedettoLSY00
2003-03-24
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene.
576-583
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10054
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DallosLMHQ02
2003-05-09
A Variational Biothogonal Valence Bond Descriptions of 1, 3-Dipoles.
1357-1364
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MalcolmM94a
2003-05-09
Analysis of the Ring-Form Tautomers of Psicose with MM3(92).
561-570
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FrenchD94
2003-03-31
Exhaustive enumeration of molecular substructures.
86-107
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<86::AID-JCC9>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BoneV97
2003-03-27
Some practical aspects of free energy calculations from molecular dynamics simulation.
877-885
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<877::AID-JCC12>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SenN99
2004-12-07
Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.
802
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1044
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TangZX01a
2003-07-14
Internal Motions of Carbohydrates as PRobed by Comparative Molecular Modeling and Nuclear Magnetic Resonance of Ethyl beta-Lactoside.
1096-1119
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#EngelsenPBP95
2003-05-09
Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method.
1339-1350
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#KumarRBSK95
2003-05-08
Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion.
553-561
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<553::AID-JCC4>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#TuzunNS00
2003-03-31
Treatment of multibody interactions in molecular simulations of systems with general bond networks.
1513-1522
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1513::AID-JCC8>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#TuzunNS97
2006-10-05
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape.
1653-1666
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GrantGP96
2003-05-09
Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace.
704-718
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#CumminsG94
2003-04-03
Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase.
1598-1611
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1598::AID-JCC2>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CumminsG96
2003-03-31
Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution.
1496-1512
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1496::AID-JCC7>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CumminsG97
2003-03-26
Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model.
977-988
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<977::AID-JCC15>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#CumminsG98
2003-03-27
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
1028-1038
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1028::AID-JCC5>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#CumminsG99
2003-05-08
A smooth permittivity function for Poisson-Boltzmann solvation methods.
608-640
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1032
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#GrantPN01
2004-11-03
Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase.
1192-1203
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1192::AID-JCC8>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#AlhambraG00
2003-05-09
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.
1198-1209
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10067
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ProftAPLG02
2003-03-31
Finite difference Poisson-Boltzmann electrostatic calculations: Increased accuracy achieved by harmonic dielectric smoothing and charge antialiasing.
268-276
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<268::AID-JCC11>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BruccoleriNDS97
2003-05-08
The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials.
1088-1100
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1088::AID-JCC5>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FieldABMT00
2003-05-08
TGSA: A molecular superposition program based on topo-geometrical considerations.
255-263
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#GironesRC01
2003-03-26
Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals.
277-289
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<277::AID-JCC2>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FukayaOA98
2003-03-26
Parallel pseudospectral electronic structure: I. Hartree-Fock calculations.
1017-1029
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1017::AID-JCC3>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ChasmanBWF98
2003-05-08
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case.
572-581
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Bernal-UruchurtuMMR00
2003-03-24
Dynamics of a protein and water molecules surrounding the protein: Hydrogen-bonding between vibrating water molecules and a fluctuating protein.
402-413
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.1170
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Yoshioki02
2003-05-09
Internal Dynamics of a Global Protein under External Force Field.
684-703
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Yoshioki94
2003-04-03
Internal dynamics of a globular protein in water.
878-887
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<878::AID-JCC11>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Yoshioki96
2003-03-26
Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds.
475-487
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<475::AID-JCC1>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#TaiA98
2003-03-31
Direct-list algorithm for configuration interaction calculations.
1329-1343
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GagliardiBE97
2003-05-08
DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations.
787-801
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1043
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SmedarchinaFS01
2004-11-16
Building molecular charge distributions from fragments: Application to HIV-1 protease inhibitors.
522-532
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<522::AID-JCC6>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#YoungTRB97
2003-03-24
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
341-350
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10015
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BenziISB02
2003-05-08
Design of screening libraries biased for pharmaceutical discovery.
1145-1152
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KoehlerV00
2005-03-10
Stochastic molecular optimization using generalized simulated annealing.
647-657
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<647::AID-JCC6>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MoretPBM98
2004-02-20
Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.
1494-1504
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#VaartGDJ00
2003-03-31
MCSCF study of singlet oxygen addition to ethenol - a model of photooxidation reactions of unsaturated and aromatic compounds bearing hydroxy groups.
1668-1681
1997
18
Journal of Computational Chemistry
13
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LiwoDJNOW97
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1668::AID-JCC9>3.0.CO;2-P
2003-03-27
Relativistic corrections to magnetic properties.
1199-1219
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1199::AID-JCC2>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Kutzelnigg99
2003-03-26
Correction of cavity-induced errors in polarization charges of continuum solvation models.
833-846
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<833::AID-JCC3>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#CossiMPT98
2003-05-09
Atomic Orbital Basis Sets for Molecular Interactions.
653-661
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#CostaM94
2003-03-31
Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2).
712-721
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<712::AID-JCC11>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CostaT97
2003-05-08
Circular dichroic constrained structure optimization of homoalanine peptides.
270-281
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<270::AID-JCC3>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MayerM00
2003-05-08
A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments.
1442-1457
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MurphyPF00
2003-03-27
Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes.
511-530
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<511::AID-JCC4>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SantamariaCZC99
2003-05-09
Hydrophobic Solvation of Methane and Nonbond Parameters of the TIP3P Water Model.
1164-1169
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SunK95
2003-05-08
MAGPACK1 A package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters.
985-991
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1059
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Borras-AlmenarCCT01
2003-05-08
Comparison of generalized born and poisson models: Energetics and dynamics of HIV protease.
295-309
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<295::AID-JCC5>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#DavidLG00
2004-11-15
Conformational searching methods for small molecules. III. Study of stochastic methods available in SYBYL and MACROMODEL.
1171-1182
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1171::AID-JCC10>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#TreasurywalaJP96
2003-03-27
Mapping of proteinase active sites by projection of surface-derived correlation vectors.
336-347
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<336::AID-JCC5>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#StahlBS99
2003-05-09
An Application of the Reaction Field Theory to Hydrated Metal Cations in the Framework of the MNDO, AM1, and OM3 Methods.
378-384
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#FurukiSI95
2003-04-03
Fast adaptive multipole method for computation of electrostatic energy in simulations of polyelectrolyte DNA.
976-991
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<976::AID-JCC7>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#FenleyOCB96
2003-03-27
The parallel implementation of configuration-selecting multireference configuration interaction method.
1559-1570
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1559::AID-JCC9>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#StampfussWK99
2003-05-08
MBO(N)D: A multibody method for long-time molecular dynamics simulations.
159-184
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<159::AID-JCC1>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ChunPCWKASBBCNHF00
2003-05-09
Parallel Direct Implementations of Second-Order Perturbation Theories.
1301-1314
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#NielsenS95
2006-10-25
Stabilization in neutral bicyclic sulfoxide compounds.
322-327
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<322::AID-JCC7>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#El-BergmiDPM00
2003-03-24
Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems.
1430-1444
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10146
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#JacqueminCADO02
2006-07-10
Spherical symmetric diffusion problem.
1085-1098
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1085::AID-JCC1>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KrissinelA96
2003-05-09
Force and Cirial of Torsional-Angle-Dependent Potentials.
527-533
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BekkerBG95
2003-03-24
Accompanying coordinate expansion formulas derived with the solid harmonic gradient.
378-393
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10016
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Ishida02
2003-03-26
Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method.
923-934
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<923::AID-JCC11>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Ishida98
2003-05-08
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data.
86-104
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<86::AID-JCC2>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FoloppeM00
2003-04-03
An ab initio study of heterodienophiles addition to 2, 3-diaza-1, 3-butadiene: An example of endo-lone-pair effect on the reaction energy barrier.
298-305
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<298::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#JursicZ96
2006-01-24
Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model.
956-970
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<956::AID-JCC7>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PotterKCM99
2003-03-24
Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers.
1135-1142
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10103
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DavilaC02
2003-05-08
Ab initio molecular orbital study of OH-(H2O)n in the gas phase.
31-37
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<31::AID-JCC4>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Masamura01
2003-05-08
Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example.
1524-1531
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1524::AID-JCC9>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#AyalaS00
2003-05-08
A generator of protein folding kinetics states for the diffusion-collision model.
923-932
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<923::AID-JCC2>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#VasilkoskiW00
2003-03-26
Molecular surface generation using marching tetrahedra.
1268-1277
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1268::AID-JCC6>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ChanP98
2003-03-31
A potential function for computer simulation studies of proton transfer in acetylacetone.
368-380
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#HinsenR97
2003-05-09
A Rapidly Convergent Simulation Method: Mixed Monte Carlo/Stochastic Dynamics.
1302-1310
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GuarnieriS94
2003-05-09
<sub>4</sub>.
648-653
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GuarnieriW95
2003-05-09
Unusual Conformational-Determining Interactions in Oxymethylpyridines: An Ab Initio Study and an Improved Method for Refining Molecular Mechanics Parameters.
620-627
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#NorrbyWAM95
2004-09-07
An Optimized AM1/MST Method for the MST-SCRF Representation of Solvated Systems.
847-857
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LuqueBO94
2003-03-26
Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals.
882-892
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<882::AID-JCC7>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ChenC98
2003-04-03
Numerical calculation of molecular surface area. II. Speed of calculation.
970-975
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<970::AID-JCC6>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BliznyukG96a
2003-03-27
Generalized linear response method: Application to hydration free energy calculations.
749-759
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<749::AID-JCC1>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ChenT99
2003-05-08
Variation of parameters in Becke-3 hybrid exchange-correlation functional.
227-238
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<227::AID-JCC6>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Abu-AwwadP00
2003-05-08
Benzdiynes revisited: ab initio and density functional theory.
923-930
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1055
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ArulmozhirajaSY01
2003-04-03
Basis sets for transition metals: Optimized outer p functions.
1359-1370
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1359::AID-JCC9>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CoutyH96
2003-03-27
Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.
499-510
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<499::AID-JCC3>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HenchmanE99a
2003-05-08
Molecular dynamics simulation studies of liquid acetonitrile: New six-site model.
901-908
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#GrabuledaJK00
2003-03-31
Efficient algorithm for conformational search of macrocyclic molecules.
277-289
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<277::AID-JCC12>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Wang97
2003-03-27
Infia - program for rotational analysis of linear molecule spectra.
610-622
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<610::AID-JCC7>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Brotherus99
2003-03-31
A theoretical study on keto-enol tautomerization involving simple carbonyl derivatives.
56-69
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<56::AID-JCC6>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LeeKLLL97
2003-03-31
Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane: Ab initio, density functional, and molecular mechanics (MM3) studies.
1523-1533
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1523::AID-JCC9>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ChoRP97
2003-05-08
Development of the cyclic cluster approach for ionic systems.
89-101
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BredowGJ01
2003-03-26
Descriptors for amino acids using MolSurf parametrization.
51-59
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<51::AID-JCC4>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#NorinderS98
2003-04-03
Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide.
1848-1856
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1848::AID-JCC5>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Rauhut96
2003-05-09
Approaches to Large-Scale Parallel Self-Consisten Field Calculations.
1291-1300
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#WongH95
2003-05-08
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method.
132-146
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#JakalianBJB00
2003-03-24
A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution.
1480-1488
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10166
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SmithBB02
2003-05-08
Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.
201-217
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KawataM00
2003-04-03
High order integration schemes on the unit sphere.
1152-1155
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1152::AID-JCC7>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Delley96
2003-05-09
A Variational Biothogonal Valence Bond Method.
1357-1364
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MalcolmM94
2003-03-26
van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution.
820-832
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<820::AID-JCC2>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#VarnekHWC98
2003-03-27
PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere.
396-411
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<396::AID-JCC2>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BaumannMD99
2003-03-24
Conformational analysis: A new approach by means of chemometrics.
222-236
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10004
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BruniLF02
2003-05-09
Transferable Semiempirical Quadratic Force Fields: The Case of Polythiophene and Shorter Oligomers.
405-423
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#RamirezHN94
2003-04-03
Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization.
835-840
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Jursic96
2003-05-08
The molecular modeling toolkit: A new approach to molecular simulations.
79-85
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Hinsen00
2003-05-09
Linear Dependency in the Refinement of Force Constants with the Jacobian Method.
1291-1301
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Ganda-KesumaM94
2003-03-26
Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities.
716-725
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<716::AID-JCC3>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GastreichM98
2003-05-08
Software news and commentsVMD: a graphical tool for the modern chemists.
132-134
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<132::AID-JCC13>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Prall01
2003-05-08
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
1375-1386
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1375::AID-JCC5>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BofillMAI00
2003-03-24
New space warping method for the simulation of large-scale macromolecular conformational changes.
484-491
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10040
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#JaqamanO02
2003-05-08
Multicanonical procedure for continuum peptide models.
1251-1261
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1251::AID-JCC4>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#YaarCBM00
2003-04-03
Silaacetylene: A possible target for experimental studies.
781-789
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<781::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#StegmannF96
2003-03-24
The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
1404-1415
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10164
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#XieL02
2003-03-27
Multiple-site ligand binding to flexible macromolecules: Separation of global and local conformational change and an iterative mobile clustering approach.
1091-1111
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1091::AID-JCC1>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SpassovB99
2003-03-26
Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds.
113-122
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BuhlH98
2005-12-22
Folding funnels: The key to robust protein structure prediction.
138-146
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1162
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HardinEPLW02
2003-05-08
Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes.
1857-1879
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1137
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SchaeferBLK01
2003-03-26
Recent advances in the structural determination of endohedral metallofullerenes.
232-239
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<232::AID-JCC16>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#NagaseKA98
2003-03-27
Chemical reactivity indexes in density functional theory.
129-154
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Chermette99
2003-03-27
Consistent modifications of SINDO1: II. Applications to first- and second-row elements.
572-578
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<572::AID-JCC2>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AhlswedeJ99a
2003-05-08
On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 .
1557-1564
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1109
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Lacaze-DufaureMR01
2006-10-25
An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations.
1-19
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#VarnekWGF95
2003-03-31
Conformational analysis of model compounds of vitamin D by theoretical calculations.
1647-1655
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1647::AID-JCC6>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Martinez-NunezVM97
2003-03-27
Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0.
1329-1342
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1329::AID-JCC1>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#JinLW99
2003-03-27
From simulation data to conformational ensembles: Structure and dynamics-based methods.
1760-1774
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1760::AID-JCC8>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HuisingaBRSC99
2003-03-24
Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin.
1127-1134
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10113
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#YaarACBM02
2003-03-26
Assessing energy functions for flexible docking.
1612-1622
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1612::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ViethHKB98
2003-05-08
When anomeric effects collide.
1194-1204
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1077
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#CramerKF01
2003-05-08
Distorted silicon hydrides - a comparative study with various density functionals.
151-161
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KrugerS01
2003-03-24
Oligovalent link atoms in embedding calculations.
371-377
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10007
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KrugerS02
2003-03-24
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.
650-661
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10065
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LangellaRICB02
2003-05-08
Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate.
478-482
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<478::AID-JCC6>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#GoodingWMFMHGR00
2003-04-03
Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces.
821-834
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<821::AID-JCC6>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PerczelFC96
2003-03-26
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters.
334-348
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#YinM98
2003-05-08
Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.
1315-1320
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1089
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WatanabeKYU01
2003-05-08
Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods.
788-811
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#GreatbanksGLR00
2003-03-24
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.
610-624
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10058
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#FerreAR02
2003-03-24
Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives.
291-297
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10006
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CalaminiciJKAS02
2003-04-03
Using redundant internal coordinates to optimize equilibrium geometries and transition states.
49-56
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PengASF96
2003-05-09
Computational Study of the Hydrolysis of Degradable Polysaccharide Biomaterials: Subtituent Effects on the Hydrolytic Mechanism.
241-248
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#PrattC94
2003-05-08
Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations.
1204-1219
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1204::AID-JCC9>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MomanyW00
2003-03-24
DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4-nFn (n = 1-3).
1456-1465
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10165
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#XiaoLLSS02
2003-03-26
B-spline method for energy minimization in grid-based molecular mechanics calculations.
71-85
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<71::AID-JCC6>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#OberlinS98
2003-03-27
Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity.
1412-1421
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1412::AID-JCC8>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#FerrerM99
2003-05-09
Prediction of LUMO Energy and Rate Constant by Comparative Molecular Field Analysis(CoMFA).
449-453
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#YooC95
2003-03-24
Multiple grid methods for classical molecular dynamics.
673-684
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10072
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SkeelTH02
2003-05-09
An Analytical Algorithm for the Rapid Determination of the Solvent Accessibility of Points in a Three-Dimensional Lattice around a Solute Molecule.
743-757
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#YouB95
2003-05-08
Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms.
1971-1982
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1146
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ThormannP01
2005-07-06
An improved force field (MM4) for saturated hydrocarbons.
642-668
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<642::AID-JCC6>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AllingerCL96
2003-05-08
All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution.
105-120
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<105::AID-JCC3>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MacKerellB00
2003-03-24
Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene.
824-833
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10064
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KleinschmidtTM02
2003-03-31
Proton affinities of polybenzenoid aromatic hydrocarbons and those with five-membered rings.
629-637
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<629::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#PointetMHR97
2003-05-09
Conformational Study of Dipeptides: A Sensitivity Analysis Approach.
947-962
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SusnowSRS94
2005-07-06
Molecular Mechanics Calculations (MM2 and MM3) on Enamines and Aniline Derivatives.
1321-1330
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#AllingerYC94
2003-03-31
Reviews in Computational Chemistry, Volume 7.
1327
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1327::AID-JCC7>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Zhou97
2003-04-03
Investigation of interaction in C60 embedded complexes (X@C60) (X = alkali or halogen) at a series of radial positions by Buckingham potential function.
1624-1632
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1624::AID-JCC4>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ZhuY96
2005-11-02
A theoretical study of the reaction of HCO+ with C2H2.
35-42
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<35::AID-JCC4>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#RioLMS00
2003-03-31
An improved force field for conformational analysis of sulfated polysaccharides.
351-367
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<351::AID-JCC6>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#FerroPR97
2003-05-08
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
501-508
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KrautlerGH01
2003-05-08
Lattice sum calculations for 1/rp interactions via multipole expansions and Euler summation.
208-215
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<208::AID-JCC8>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SteigerG01
2003-05-09
INDO Parameters for the Elements of the I and II Transition Rows.
586-594
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SizovaB95
2003-05-08
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes.
765-786
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1042
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SalvadorPDS01
2003-05-08
Reversible peptide folding: Dependence on molecular force field used.
774-787
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<774::AID-JCC6>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#DammG00
2003-03-24
Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function.
1305-1313
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10140
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Constans02
2003-05-08
Atomic transferability within the exchange-correlation density.
1361-1374
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1361::AID-JCC4>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FraderaDM00
2003-05-09
Reduced Variable Molecular Dynamics.
1271-1290
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#TurnerWRVSS95
2003-04-03
Solution structure of papain as studied by molecular mechanics and molecular dynamics techniques.
1328-1338
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1328::AID-JCC5>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KandadaiR96
2003-04-03
Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons.
730-746
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<730::AID-JCC9>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#NevinsA96
2003-04-03
Superacidity of neutral Brfnsted acids in gas phase.
30-41
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<30::AID-JCC3>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BurkKKYT96
2003-03-31
Optimization of Carbó molecular similarity index using gradient methods.
151-158
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<151::AID-JCC1>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#McMahonK97
2003-03-31
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization.
816-825
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<816::AID-JCC7>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WolinskiHHP97
2003-03-24
Relativistic energy-consistent pseudopotentials - Recent developments.
767-778
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10037
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#StollMD02
2003-05-09
Normal Coordinates-Finite Elements Calculation of 3D Vibrational Energy Levels: Hanon-Heiles and Eckart Potentials, H3+ Molecule.
377-384
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Alvarez-Collado94
2003-03-27
Towards improved force fields: III. Polarization through modified atomic charges.
704-712
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<704::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WinnFR99
2003-05-08
Adaptive multilevel finite element solution of the Poisson-Boltzmann equation II. Refinement at solvent-accessible surfaces in biomolecular systems.
1343-1352
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1343::AID-JCC2>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HolstBW00a
2003-03-27
Development of MD Engine: High-speed accelerator with parallel processor design for molecular dynamics simulations.
185-199
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<185::AID-JCC1>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ToyodaMKAHIKM99
2003-05-09
ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and Derivatives.
1429-1436
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#VerdonkTRKKK94
2003-03-24
Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides.
977-996
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10051
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KahnB02
2003-05-09
Hydrating Peptides Using a Sprouting Technique.
23-28
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#David94
2003-05-08
Book review.
505-507
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<505::AID-JCC8>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Stanton00
2003-03-24
Semiautomatic sequence-specific assignment of proteins based on the tertiary structure - The program st2nmr.
335-340
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10011
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#PristovekRJ02
2003-03-26
Use of symmetric rank-one Hessian update in molecular geometry optimization.
1877-1886
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1877::AID-JCC8>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Mitin98a
2003-03-24
Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers.
394-401
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10008
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#OtsukaKEKC02
2004-12-07
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.
1515-1531
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10125
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KaminskiSBFCMZH02
2003-05-08
Artificial neural networks applied for studying metallic complexes.
1691-1701
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1124
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ViterboB01
2003-05-08
Editors' preface.
7-8
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1115
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FrenkingA01
2003-03-31
Approximate molecular electrostatic potentials from semiempirical wavefunctions.
301-312
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/0.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KrackKJ97
2003-05-08
DFT and MP2 molecular orbital determination of OH-toluene-O2 isomeric structures in the atmospheric oxidation of toluene.
716-730
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<716::AID-JCC2>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Garcia-CruzCV00
2003-05-09
Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules.
446-454
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BachsLO94
2004-01-12
Efficient Conformational Space Samling for Nucleosides Using Internal Coordinat Monte Carlo Simulations and a Modified Furanose Description.
6667-680
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GabbLP95
2003-05-09
Thermodynamic Molecular Mechanics Force Field: Modified QCFF Program.
1254-1265
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#KarLV94
2003-03-31
Estimating correlation energy of diatomic molecules and atoms with neural networks.
1407-1414
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1407::AID-JCC7>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SilvaAP97
2003-05-09
Triazene Proton Affinities: A Comparison between Density Functional, Hartree-Fock, and Post-Hartree-Fock Methods.
875-892
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SchmiedekampTBRCPM94
2003-05-08
Solvation in octanol: parametrization of the continuum MST model.
1180-1193
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1076
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#CurutchetOL01
2003-03-24
Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C3H7X where X = F, Cl, and Br.
966-976
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10047
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HelalYA02
2003-03-27
Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical.
1274-1280
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1274::AID-JCC7>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Karna99
2004-09-28
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom.
311-327
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SeveranceEJ95
2003-04-03
Generalized solution of interdiffusion problem: Optimal approach for multicomponent bounded systems.
1497-1507
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1497::AID-JCC1>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DanielewskiF96
2004-09-07
Correspondence between GTO and STO molecular basis sets.
1655-1665
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1121
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#RicoLRE01
2003-03-26
Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation.
658-672
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<658::AID-JCC7>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RossiBE98
2003-05-08
Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteins.
689-701
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1037
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#DardenneWNB01
2005-02-08
Ab initio simulation of chemical shift effects from metal ion binding in Bacitracin A.
1-7
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<1::AID-JCC1>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Drablos00
2003-05-09
Performance of Fast Multipole Methods for Calculating Electrostatic Interactions in Biomacromolecular Simulations.
29-43
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ShimadaKT94
2003-03-27
Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects.
1379-1390
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#TiraboschiRG99
2003-05-09
Potential Energy Surfaces for Rh-CO from DFT Calculations.
1053-1063
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BiemoltJ94
2003-03-27
Effective atomic charges in alanine dipeptide.
473-482
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<473::AID-JCC1>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RidardL99
2003-05-09
<sub>3</sub><sub>3</sub>: Discrepanticies between All-Electron and Pseudopotential Calculations.
1055-1066
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SmartS95
2003-03-26
Comparison of ab initio and density functional methods for vibrational analysis of TeCl4.
308-318
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<308::AID-JCC5>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#KovacsCK98
2003-05-09
Parametrization of a Force Field for Studying Some Beta Lactams.
455-465
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FernandezR94
2003-05-09
Canonical Numerical Methods for Molecular Dynamics Simulations.
72-79
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#OkunborS94
2003-03-27
Perturbative formulation of dispersion contributions to interaction energy of van der Waals systems of closed-shell-open-shell type.
857-866
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<857::AID-JCC10>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LukeLB99
2003-03-27
Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks.
455-471
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<455::AID-JCC6>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HungerH99
2003-05-08
Improved treatment of cyclic -amino acids and successful prediction of -peptide secondary structure using a modified force field: AMBER*C.
763-773
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<763::AID-JCC5>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ChristiansonLAKG00
2003-05-08
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents.
1252-1261
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1082
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TakahashiHHN01
2005-01-06
Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP - substrate complex.
723-743
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<723::AID-JCC1>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CaflischFK97
2003-03-26
The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition.
726-740
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<726::AID-JCC4>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#HarveyTC98
2003-05-09
Normal Mode Analysis of Oligomeric Proteins: Reduction of the Memory Requirement by Consideration of Rigid Geomertry and Molecular Symmetry.
820-837
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GibratGG94
2004-07-27
A Rapid Method for Calculating Derivatives of Solvent Accessible Surface Areas of Molecules.
1038-1044
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SridharanNS95
2003-05-09
Solving the Finite-Difference, Nonlinear, Poisson-Boltzmann Equation under a Linear Approach.
200-206
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ZhexinYY95
2003-03-31
Conformational analysis of HIV-1 protease inhibitors: 2. Thioproline P1 Residue in the potent inhibitor KNI-272.
1151-1166
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1151::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MurckoRG97
2003-05-09
Geometry of Pyrazole: A Test for Ab Initio Calculations.
163-272
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Llamas-SaizFMJEE95
2003-04-03
Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions.
1587-1597
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1587::AID-JCC1>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Aqvist96
2003-05-08
MD-based CD calculations for the assignment of the absolute axial configuration of the naphthylisoquinoline alkaloid dioncophylline A.
1273-1278
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1084
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BringmannMRF01
2003-05-08
Ab Initio Calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.
436-444
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<436::AID-JCC1014>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TangZX01
2003-03-31
SONHICA (Simple optimized non-HIerarchical Cluster Analysis): A new tool for analysis of molecular conformations.
1295-1311
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1295::AID-JCC4>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BraviGZP97
2003-03-24
Predicted solution structure of zymogen human coagulation FVII.
35-47
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1155
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#PereraDP02
2006-10-05
A quasi-flexible automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation.
515-530
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#AlcaroGIMMPV00
2003-05-08
Kinetics of the hydrogen abstraction reactions of 1, 1- and 1, 2-difluoroethane with hydroxyl radical: an ab initio study.
1305-1318
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1305::AID-JCC9>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ChandraUS00
2003-04-03
Error vector choice in direct inversion in the iterative subspace method.
1836-1847
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1836::AID-JCC4>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#IonovaC96
2003-05-09
Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory.
1483-1506
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#StAmantCKH95
2003-03-31
Modeling hydrophobic solvation of nonspherical systems: Comparison of use of molecular surface area with accessible surface area.
115-125
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<115::AID-JCC11>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Hermann97
2003-03-31
Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method.
1233-1244
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1233::AID-JCC11>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#NiesseM97
2003-03-24
Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.
275-281
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.1168
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KlamtEHBB02
2003-03-31
Topological studies on IRC paths of X+H2XH+H reactions.
1167-1174
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1167::AID-JCC5>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ZhengMCXF97
2004-02-09
Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study.
660-676
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<660::AID-JCC7>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DufnerKBS97
2003-10-06
A Truncated Newton Minimizer Adapted for CHARMM and Biomolecular Applications.
532-552
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#DerreumauxZSB94
2003-04-03
Conformational and energetic properties of the ammonia dimer - comparison of post-Hartree - Fock and density functional methods.
1508-1519
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1508::AID-JCC2>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KieningerS96
2003-05-08
Nonlinear mapping of massive data sets by fuzzy clustering and neural networks.
373-386
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<373::AID-JCC1009>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#RassokhinLA01
2004-11-16
Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom-atom exchange repulsion interaction.
1816-1825
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1816::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Hermida-RamonEK98
2003-05-08
Flexible ligand docking using a robust evolutionary algorithm.
988
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<988::AID-JCC8>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#YangK00
2003-04-03
Decoupling approximations for quantum vibrational predissociation dynamics: The tests on the low-level golden rule approaches for some rare gas - Cl2, ICl complexes.
919-930
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<919::AID-JCC1>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BuchachenkoBS96
2003-05-09
Exploring potential energy hypersurfaces for triple symmetric inversion in 3-azabicyclo[3.3.1]nonan-9-one and its N-methyl derivative.
1567-1574
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1567::AID-JCC2>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SmeyersMS98
2003-03-26
Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules.
893-901
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<893::AID-JCC8>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#TomacG98
2003-05-08
Multicanonical parallel simulations of proteins with continuous potentials.
1287-1296
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1086
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HayryanHHS01
2003-03-26
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method.
290-299
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MinevaRS98
2003-03-31
Brownian dynamics simulations of the reactions of hydrated electrons with components of DNAs and a DNA double-helix.
888-901
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<888::AID-JCC3>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SoiratWOW97
2004-09-07
Phenylene vinylene oligomers studied by theoretical methods: Joint analysis of computational and x-ray results of the configurational isomers of 1, 4-bis[2-(3, 4, 5-trimethoxyphenyl)ethenyl]benzene.
1245-1257
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:10<1245::AID-JCC5>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#WuJVLAGM96
2003-03-26
Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D3-receptor agonists.
935-946
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<935::AID-JCC12>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GaedtH98
2003-03-24
Modern protein force fields behave comparably in molecular dynamics simulations.
1045-1057
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10083
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#PriceB02
2003-05-09
A Molecular Mechanical Model That Reproduces the Relative Energies for Chair and Twist-Boat Conformations of 1, 3-Dioxanes.
243-262
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HowardCK95
2003-05-08
The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides.
1119-1131
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1119::AID-JCC1>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SouzaGCG00
2004-02-17
A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.
1609-1631
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1609::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DzungSASSH97
2003-05-08
A computational study of base-catalyzed reactions between isocyanates and epoxides affording 2-oxazolidones and isocyanurates.
316-326
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<316::AID-JCC1004>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#OkumotoY01
2003-05-08
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide.
732-751
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1040
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HudakyJCP01
2003-05-08
Optimization of conical intersections using the semiempirical MNDOC-CI method with analytic gradients.
52-62
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<52::AID-JCC6>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#IzzoK00
2003-05-08
Generation of crystal structures of acetic acid and its halogenated analogs.
1-20
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<1::AID-JCC1>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PayneRRD98
2003-05-09
<sub>3</sub><sub>2</sub>Radicals: The Influence of Anomeric Effects on Their Strucutre and Their Stability.
1341-1356
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Arnaud94
2003-04-03
Electrostatic multipole representation of a polypeptide chain: An algorithm for simulation of polypeptide properties.
1033-1055
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1033::AID-JCC12>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PappuSW96
2003-03-31
Alignment of molecules by the Monte Carlo optimization of molecular similarity indices.
1344-1353
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1344::AID-JCC2>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ParrettiKRR97
2003-05-12
Molecular Simulation of Alkyl Boronic Acids: Molecular Mechanics and Solvation Free Energy Calculations.
333-345
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ChenBIT94
2003-03-26
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function.
1639-1662
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MorrisGHHHBO98
2003-05-09
Poling: Promoting Conformational Variation.
171-187
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SmellieTT95
2003-03-31
A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method.
1565-1569
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1565::AID-JCC1>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#JorgeCS97
2003-03-31
A new approach to global minimization.
594-599
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<594::AID-JCC12>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#StantonBK97
2003-03-26
Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method.
858-865
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<858::AID-JCC5>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#JorgeLN98
2003-05-09
An Examination of a Density Functional/Molecular Mechanical Coupled Potential.
113-128
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#StantonHM95
2003-05-08
Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations.
380-387
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<380::AID-JCC4>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#LeeMLKKH00
2003-03-26
General molecular mechanics approach to transition metal complexes.
1167-1178
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1167::AID-JCC5>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GajewskiGK98
2003-05-09
General Parameterization of a Reaction Field Theory Combined with the Boundary Element Method.
90-104
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FurukiUSICH94
2003-05-08
Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine.
702-716
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1038
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PaciosG01
2003-05-09
Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms.
488-503
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<488::AID-JCC2>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PaciosG98
2003-05-09
Discrete, Dynamic Polymer Modelin: A Pseudo-Diatomic Model of Lignin.
1181-1191
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#RousselL95
2003-03-26
Economical treatments of relativistic effects and electron correlation in WH6.
1604-1611
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1604::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#HertwigKY98
2003-03-24
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
1314-1322
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10122
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TitmussCRBG02
2003-05-09
Relativistic Dirac-Fock Calculations for Closed-Shell Molecules.
466-474
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#PisaniC94
2003-05-08
New energy terms for reduced protein models implemented in an off-lattice force field.
1229-1242
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1080
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HassinenP01
2003-03-26
Performance of parallel TURBOMOLE for density functional calculations.
1746-1757
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1746::AID-JCC7>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ArnimA98
2003-05-09
Determination of C- Terminal Structure of Human C-Ha-Ras Oncogenic Protein.
478-485
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#YoonSJ95
2003-05-09
D-CICADA : A Software for Confromational PES Elucidation on Network of Workstations.
937-946
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MatyskaK94
2003-05-08
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies.
1306-1314
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1088
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KlopperSTC01
2003-05-08
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model.
1622-1633
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1118
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WhiteheadEE01
2003-04-03
Viability of molecular modeling with pentium-based PCs.
1385-1386
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1385::AID-JCC11>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Tirado-RivesJ96
2003-03-26
Computational study of methane activation by mercury(II) complexes.
902-911
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<902::AID-JCC9>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#CundariY98
2003-03-27
Prodock: Software package for protein modeling and docking.
412-427
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<412::AID-JCC3>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#TrossetS99a
2003-03-27
Nonlinear optical properties of the rhombic B4-cluster.
679-687
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<679::AID-JCC3>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ReisP99
2003-03-24
Gravitational smoothing as a global optimization strategy.
1100-1103
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10106
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WhitfieldS02
2003-05-08
Predicting 15N amide chemical shifts in proteins. I. An additive model for the backbone contribution.
366-372
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<366::AID-JCC1008>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LumanKA01
2003-05-08
A new soft-core potential function for molecular dynamics applied to the prediction of protein loop conformations.
388-397
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<388::AID-JCC5>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#TappuraLT00
2003-04-03
Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator.
1287-1295
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1287::AID-JCC1>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LensinkMB96
2003-03-27
Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester.
886-895
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<886::AID-JCC13>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LensinkMB99
2003-04-03
Analytical second derivatives of the energy in MNDO methods.
1318-1327
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1318::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PatchkovskiiT96
2003-03-27
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.
1220-1245
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1220::AID-JCC3>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PatchkovskiiT99
2003-05-08
Application of structure-based focusing to the estrogen receptor.
993-1003
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1060
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KirchhoffBKWV01
2004-10-08
Fast clustering of equivalent structures in crystal structure prediction.
1036-1042
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1036::AID-JCC7>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#EijckK97
2003-03-27
Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules.
799-812
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<799::AID-JCC6>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#EijckK99
2003-05-08
Molecular mechanics calculations of -diketonate, aqua, and aqua-diketonate complexes of lanthanide ions using Gillespie-Kepert model.
38-50
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<38::AID-JCC5>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#RazumovMP01
2003-03-24
New method for parallel computation of Hessian matrix of conformational energy function in internal coordinates.
463-469
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10039
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#NakamuraKIS02
2003-04-03
An efficient, differentiable hydration potential for peptides and proteins.
1549-1558
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1549::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AugspurgerS96
2003-03-31
An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation.
1072-1078
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1072::AID-JCC11>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#AugspurgerS97
2003-05-08
Solving the unimolecular master equation with a weighted subspace projection method.
592-606
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<592::AID-JCC2>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FrankcombeS00
2003-04-03
Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching.
358-366
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<358::AID-JCC10>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PlattS96
2006-02-22
Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms.
109-123
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<109::AID-JCC9>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#FosterTWSHKL96
2004-06-21
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin.
1644-1658
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1644::AID-JCC5>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#CrouzyBSR99
2003-04-03
The 1: 1 glycine zwitterion-water complex: An ab initio electronic structure study.
338-349
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DingK96
2003-03-31
Strength of hydrogen bonds in helices.
1245-1252
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1245::AID-JCC12>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#AroraJ97
2003-05-09
Determination of Net Atomics Charges Using a Modified Partial Equalization or Orbital Electronegativity Method. IC. Application to Hypervalent Sulfur and Phosphorus-Containing Molecules.
1011-1027
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ParkKNJS95
2003-03-24
Methodology of predicting approximate shapes and size distribution of micelles: Illustration for simple models.
1445-1455
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10144
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KinoshitaS02
2003-03-31
<sup>1</sup><sub>4</sub>ALFA -L-fucose.
330-342
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<330::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CsonkaEC97
2003-05-08
Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.
1340-1352
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1092
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PriceOJ01
2003-05-09
Structure of Disiloxane: A Semiempirical and Post-Hartree-Fock Study.
925-936
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#CsonkaER94
2003-03-31
Simple tests for density functional methods.
1534-1545
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CsonkaNK97
2006-10-05
Simulation of the infrared spectra of amorphous silicon alloys.
306-312
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<306::AID-JCC5>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ClareJCHS96
2003-03-27
Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP.
1671-1684
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KolossvaryG99
2003-05-08
Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3.
21-30
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KolossvaryK01
2003-03-24
Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements.
804-813
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10060
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#AutschbachSSSS02
2003-03-31
High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems.
1124-1135
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GonzalezMY97
2003-03-24
Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory.
1176-1187
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10086
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ExnerKB02
2003-03-26
Assessing search strategies for flexible docking.
1623-1631
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1623::AID-JCC8>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ViethHDDB98
2003-03-26
Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide.
1353-1369
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1353::AID-JCC4>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BaboulSGB98
2003-05-08
Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes.
673-688
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1036
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#NobeliMAT01
2003-05-08
OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach.
1138-1153
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1073
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#GalanoAMV01
2003-03-24
Ab initio study on the photochemical behavior of styrene.
950-956
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10078
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Amatatsu02a
2005-11-17
Q-Chem 2.0: a high-performance ab initio electronic structure program package.
1532-1548
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KongWKSAFLLGAOGKRMNSBMDDZKBBVOHHIFWJGHP00
2003-03-31
A computational analysis of interaction energies in methane and neopentane dimer systems.
70-79
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<70::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MetzgerFG97
2003-05-09
The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group.
322-332
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#DorigoSH94
2003-03-24
Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set.
911-919
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10080
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WidjajaG02
2003-05-08
Solvent models for protein-ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations.
591-607
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1031
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ZhangGFL01
2003-03-26
Development of modified force field for cation-amino acid interactions: Ab initio-derived empirical correction terms with comments on cation- interactions.
1515-1525
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1515::AID-JCC8>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DoniniW98
2005-03-01
From secondary structure to three-dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins.
1453-1480
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1453::AID-JCC6>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ChengNS96
2003-05-08
HF/6-31G* energy surfaces for disaccharide analogs.
65-78
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<65::AID-JCC7>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FrenchKJDC01
2003-03-26
Molecular mechanics modeling of organic backbone of metal-free and coordinated ligands.
512-523
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<512::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BolBCRS98
2003-04-03
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.
148-155
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#TunonRRB96
2003-05-08
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites.
909-922
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#TielensLOG00
2003-05-08
MSINDO parameterization for third-row main group elements.
974-987
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<974::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#JugGH00
2003-03-27
Treatment of reactions in solutions with isodensity surfaces.
301-304
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<301::AID-JCC2>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#JugKN99
2003-03-24
Intruder state avoidance multireference Møller-Plesset perturbation theory.
957-965
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10098
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WitekCFH02
2003-05-09
Preconditioners for Distance Matrix Algorithms.
227-232
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GluntHR94
2003-05-09
Algorithms for Clustering Molecular Dynamics Confogurations.
1331-1340
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#TordaG94
2003-05-08
Reply on the comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].
541-544
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<541::AID-JCC1026>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Bofill01
2003-05-09
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures.
1-11
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Bofill94
2003-03-24
Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations.
1236-1243
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10119
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KuttelBN02
2004-03-26
Identifying native-like protein structures using physics-based potentials.
147-160
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10018
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DominyBB02
2004-12-07
Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide.
414-419
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.1171
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#QuZLZ02
2003-03-26
Heats of formation of organic molecules calculated by density functional theory: II. Alkanes.
1421-1430
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1421::AID-JCC8>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LabanowskiSCA98
2003-03-31
Critical evaluation of search algorithms for automated molecular docking and database screening.
1175-1189
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#EwingK97
2003-05-08
Hartree-Fock instabilities and electronic properties.
483-504
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<483::AID-JCC7>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#DeharengD00
2003-03-27
Efficient calculation of short-range Coulomb energies.
921-927
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AdamsonDG99
2003-03-26
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.
866-881
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<866::AID-JCC6>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LuqueO98
2003-05-08
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
257-269
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ForesDSA00
2003-05-08
Molecular mechanics (MM3) parameterization for oxocarbenium ions.
329-339
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#LiangSWB00
2003-03-26
Atomic radii: Incorporation of solvation effects.
1482-1493
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1482::AID-JCC5>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SmithH98
2003-03-24
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
1623-1641
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10128
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#JakalianJB02
2003-05-09
The Exponents Method for Calculating Equilibrium Concentrations of Complex Species in Solution.
534-544
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CamposR95
2003-03-31
Topological analysis of electron density distribution taken from a pseudopotential calculation.
416-429
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#VyboishchikovSF97
2003-05-08
Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4).
1229-1242
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#AllingerD00
2003-05-09
Force Field Calculations (MM3) on Glyoxal, Quinones, and Related Compounds.
251-268
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#AllingerF94
2003-03-24
Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.
1656-1670
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10168
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KairysG02
2003-05-08
Comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].
537-540
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<537::AID-JCC1025>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Quapp01
2003-03-26
MC(JBW): Simple but smart Monte Carlo algorithm for free energy simulations of multiconformational molecules.
1736-1745
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1736::AID-JCC6>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SenderowitzS98a
2003-05-09
An Improved Algorithm for the Analystical Computation of Solvent-Excluded Volume. The Treatment of Singulatities in Solvent-Accessible Surface Area and Volume Functions.
817-842
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GogoneaO95
2003-04-03
The role of databases in support of computational chemistry calculations.
1571-1586
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Feller96
2003-03-26
Monte-Carlo model for the hydrogenation of alkenes on metal catalyst.
396-403
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<396::AID-JCC2>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DucaBV98
2004-09-07
New approach to free energy of solvation applying continuum models to molecular dynamics simulation.
706-714
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10076
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GoncalvesS02
2003-03-24
Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1: 1 complex formation with water.
585-599
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10053
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Klein02
2004-12-02
A massively parallel multireference configuration interaction program: The parallel COLUMBUS program.
430-448
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<430::AID-JCC12>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DachselLSNH97
2004-09-28
Multivariate analysis of a data matrix containing A-DNA and B-DNA dinucleoside monophosphate steps: Multidimensional Ramachandran plots for nucleic acids.
695-715
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<695::AID-JCC2>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BeckersB98
2003-05-09
Docking Flexible Molecules: A Case Study of Three Proteins.
1405-1419
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#JudsonTMMJTM95
2003-03-26
Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules.
1663-1674
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1663::AID-JCC11>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GraftonW98
2003-03-26
Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates.
1716-1723
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1716::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#NakamuraIS98
2003-05-08
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
803
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1045
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#AngladaBBC01a
2003-03-27
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane.
1130-1137
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AngladaBBC99a
2003-05-09
Shape Analysis of Hydrogen-Bonded Networks in Solvation Clusters.
633-643
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Arteca94
2003-03-24
Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study.
1266-1280
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10116
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TsipisT02
2003-04-03
The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates.
888-904
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BakerC96
2003-05-08
A hybrid ab initio/free electron computational model for conjugated dye molecules: Simple cyanines and oxonols.
943-953
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<943::AID-JCC4>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BakerG00
2003-05-08
Efficient geometry optimization of molecular clusters.
69-76
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<69::AID-JCC8>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BakerP00
2003-03-24
An efficient parallel algorithm for the calculation of canonical MP2 energies.
1150-1156
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10071
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BakerP02
2003-03-26
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants.
1187-1204
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1187::AID-JCC7>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BakerP98
2003-05-08
Modification of the integral isoconversional method to account for variation in the activation energy.
178-183
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<178::AID-JCC5>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Vyazovkin01
2003-03-31
Evaluation of activation energy of thermally stimulated solid-state reactions under arbitrary variation of temperature.
393-402
1997
18
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Vyazovkin97
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<393::AID-JCC9>3.0.CO;2-P
2003-04-03
Theoretical investigations on 1, 2-ethanediol: The problem of intramolecular hydrogen bonds.
133-147
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ReilingBSB96
2003-03-26
Docking small ligands in flexible binding sites.
21-37
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<21::AID-JCC2>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ApostolakisPC98
2003-05-08
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes.
1396-1425
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1098
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LangleyLA01
2003-05-08
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.
1920-1932
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1142
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#QuinetCK01
2003-03-24
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.
1495-1496
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1174
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#QuinetCK02
2003-05-09
Implementation of a Data Parallel, Logical Domain Decomposition Method for Interparticle Interactions in Molecular Dynamics of Structured Molecular Fluids.
44-53
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#YoungB94
2003-05-09
Dynamic Load Balancing Algorithms for Replicated Data Molecular Dynamics.
715-722
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#YoungB95
2003-03-27
BLEEP - potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data.
1177-1185
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1177::AID-JCC8>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#MitchellLAFT99
2003-11-07
Conformational splitting: A more powerful criterion for dead-end elimination.
999-1009
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<999::AID-JCC9>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#PierceSDM00
2003-05-08
Multidimensional scaling of combinatorial libraries without explicit enumeration.
1712-1722
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1126
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#AgrafiotisL01
2006-04-06
Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc.
61-71
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#YorkBDPA94
2004-03-16
Crystal indexing method using a simulated annealing algorithm with particular applications in nanocrystal research.
290-299
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<290::AID-JCC13>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#YiuTT97
2003-05-09
Accurate Modeling of the Intramolecular Electrostaric Energy of Proteins.
791-816
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#DudekP95
2003-05-08
Use of theoretical descriptors to characterize cation- binding sites in (macro)molecules.
847-855
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<847::AID-JCC3>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Wouters00
2006-08-24
Free-energy component analysis of 40 protein-DNA complexes: A consensus view on the thermodynamics of binding at the molecular level.
1-14
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10009
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#JayaramMDDB02
2006-07-18
Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
214-221
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.1167
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GuvenchWSKS02
2003-03-24
The elastic net algorithm and protein structure prediction.
77-83
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1158
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BallED02
2003-03-27
Conformational analysis of three pyrophosphate model species: Diphosphate, methyl diphosphate, and triphosphate.
1702-1715
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1702::AID-JCC3>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HwangCCC99
2003-03-27
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
1495-1516
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1495::AID-JCC3>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BushBH99
2003-08-21
Hash Codes for the Indentification and Classification of Molecular Structure Elements.
793-813
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#IhlenfeldtG94
2003-03-24
Distance and exposure dependent effective dielectric function.
1090-1099
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10104
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MallikML02
2003-05-08
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations.
1113-1123
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1071
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ZeleCM01
2003-04-03
Improved algorithm for accurate computation of molecular solid angles.
1612-1623
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1612::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Taverner96
2003-03-27
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts.
114-128
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<114::AID-JCC12>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Bickelhaupt99
2003-05-09
<sub>8</sub><sub>8</sub>: An Ab Inition MO Study.
1151-1162
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#VersteegK94
2003-03-31
Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals.
1253-1263
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1253::AID-JCC1>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#AymaCRC97
2003-03-26
TheRate: Program for ab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants.
1039-1052
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1039::AID-JCC5>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DuncanBT98
2003-05-08
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method.
1679-1690
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1123
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FerenczyA01
2003-03-26
Systematic prediction of the products and intermediates of isotopic labeling in reaction pathway studies.
741-753
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<741::AID-JCC5>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ZeigarnikV98
2003-03-26
Molecular quantum similarity measures as an alternative to log P values in QSAR studies.
1575-1583
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1575::AID-JCC3>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AmatCP98
2003-03-27
Potential polymorphs of aspirin.
262-273
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<262::AID-JCC8>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PayneRRCD99
2003-03-31
Potential of mean force calculation of solute molecules in water by a modified solvent-accessible surface method.
1656-1663
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1656::AID-JCC7>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#FukunishiS97
2003-03-31
Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations.
1484-1495
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1484::AID-JCC6>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BerwegerGM97
2003-05-09
An Improbed Description of the Molecular Charge Density in Force Fields with Atomic Multipole Moments.
937-944
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#KochE95
2004-09-07
Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians.
563-575
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#OrozcoBL95
2005-03-10
Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation.
971-982
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<971::AID-JCC8>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PascuttiMIB99
2003-03-26
Inexpensive vibrational anharmonicities from estimated derivatives: Diatomic molecules.
1315-1324
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1315::AID-JCC11>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#HassanzedehI98
2003-05-08
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
1419-1432
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#VrevenM00
2003-03-24
On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.
365-370
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10028
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#StreekVBV02
2003-04-03
Performance analysis of the double-iterated Kalman filter for molecular structure estimation.
74-86
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<74::AID-JCC7>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DelfiniNC96
2003-03-24
Four-component relativistic Kohn-Sham theory.
814-823
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10066
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SaueH02
2003-03-24
Update of the AIM2000-Program for atoms in molecules.
1489-1494
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10085
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Biegler-KonigS02
2003-03-27
Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide.
1468-1494
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1468::AID-JCC2>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PhilippF99
2003-05-08
Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments.
1082-1097
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1068
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KdzierskiS01
2003-05-09
SINDO1 Study of the Photoreaction of Tetramethylene Sulfone.
405-413
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GerwensJ95
2003-05-08
Localization function study of excitation processes in a set of small isoelectronic molecules.
1702-1711
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1125
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Chesnut01
2003-05-09
A Comparative Quatnum Mechanical Study of Bond Separation Energies as a Measure of Cyclic Conjugation.
1227-1237
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Chesnut95
2003-05-09
Ab Initio Orbital Studies of Nonidentity Allyl Transfer Reactions.
1045-1054
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LeeKL95
2003-03-27
Book review.
284-286
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<284::AID-JCC10>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Taylor99
2003-03-28
New out-of-plane angle and bond angle internal coordinates and related potential energy functions for molecular mechanics and dynamics simulations.
1067-1084
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1067::AID-JCC9>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LeePK99
2003-03-24
Improved semiempirical heats of formation through the use of bond and group equivalents.
498-510
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10023
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RepaskyCJ02
2003-03-31
New optimization method for conformational energy calculations on polypeptides: Conformational space annealing.
1222-1232
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1222::AID-JCC10>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LeeSR97
2003-04-03
A new method for side-chain conformation prediction using a Hopfield network and reproduced rotamers.
1667-1683
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1667::AID-JCC8>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KonoD96
2003-03-24
Exact Gaussian expansions of Slater-type atomic orbitals.
1007-1012
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10090
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GomesC02
2003-03-31
Molecular mechanics study of transannular amine-ketone (NC(DOUBLE BOND)O) interaction in medium-sized heterocycles.
1211-1221
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1211::AID-JCC9>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GriffithBT97
2003-03-24
Studies on 4, 7-di-substitution effects of one ligand in [Ru(Phen)3]2 with DFT method.
436-443
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10038
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ZhengWSPY02
2003-05-08
Substituent effects on the Bergman cyclization of (Z)-1, 5-hexadiyne-3-enes: a systematic computational study.
1605-1614
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1114
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PrallWFS01
2003-04-03
Hybrid supermolecule-polarizable continuum approach to solvation: Application to the mechanism of the Stevens rearrangement.
1444-1452
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1444::AID-JCC5>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HeardY96
2004-09-28
A new method for empirical force field calculations on localized and delocalized carbocations.
1406-1430
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1406::AID-JCC3>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ReindlCS96
2004-09-28
Empirical force-field and ab initio calculations on delocalized open chain cations.
28-44
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<28::AID-JCC4>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ReindlCS97
2003-03-31
HUNTER: A conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry.
1264-1281
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1264::AID-JCC2>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WeiserHF97
2003-03-27
Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO).
217-230
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<217::AID-JCC4>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WeiserSS99
2003-05-09
PVM-AMBER: A Parallel Implementation of the AMBER Molecular Mechanics Package for Workstation Clusters.
1131-1140
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SwansonL95
2003-05-09
New Approach to the Semiempirical Calcualtion of Atomic Charges for Polypeptides and Large Molecular Systems.
524-531
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SternbergKM94
2006-01-13
Natural resonance theory: I. General formalism.
593-609
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GlendeningW98
2003-03-24
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
1058-1070
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10093
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RydeON02
2004-11-16
Semiglobal simplex optimization and its application to determining the preferred solvation sites of proteins.
319-334
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10026
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DennisV02
2003-05-08
Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation.
172-177
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<172::AID-JCC4>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Beuve-MeryRDB01
2003-03-24
Pattern recognition and massively distributed computing.
1544-1550
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10107
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DaviesGHR02
2004-09-08
Local-scaling transformation version of density functional theory: Application to atoms and diatomic molecules.
155-183
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<155::AID-JCC14>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LudenaKLVM99
2003-05-08
Density functional studies of cation-water complexes.
63-68
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<63::AID-JCC7>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#VicensL00
2003-04-03
Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy.
1344-1351
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1344::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ZhouPVKL96
2004-12-07
Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data.
313-322
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<313::AID-JCC2>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SanchezAV97
2003-05-08
Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.
1426-1450
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1099
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LangleyLA01a
2003-05-08
Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.
1451-1475
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1100
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LangleyLA01b
2003-05-08
Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.
1476-1483
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1101
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LangleyLA01c
2006-01-24
A Molecular Mechanics/Grid Method for Evaluation of Ligand-Receptor Interactions.
454-464
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LutyWSHZM95
2003-03-27
Performance of efficient minimization algorithms as applied to models of peptides and proteins.
354-364
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<354::AID-JCC7>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BaysalMN99
2003-03-24
Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn- (n = 0-6).
1642-1655
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10397
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiLXS02
2003-04-03
Inter-C atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor.
226-237
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<226::AID-JCC9>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Kikuchi96
2003-03-27
Study of protein fluctuation with an effective inter-C atomic potential derived from average distances between amino acids in proteins.
713-719
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<713::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Kikuchi99
2004-11-15
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations.
1675-1688
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1675::AID-JCC1>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LiMRR98
2003-05-09
Evaluation of Moment Statistics for Molecular Modeling.
285-295
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LipkowitzP95
2003-04-03
Efficient algorithm for quantitative assessment of similarities among atoms in molecules.
1352-1358
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1352::AID-JCC8>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CioslowskiSC96
2003-03-26
Low-barrier hydrogen bonds: Ab initio and DFT investigation.
1345-1352
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1345::AID-JCC3>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#KumarPSM98
2006-10-05
Analytical Approach to Very Large Benzenoid Polymers.
517-526
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ZivkovicRKZT95
2003-04-03
Ab initio MO study of selected aluminum and boron chlorides and fluorides: Comparison with 11B NMR spectra of a tetrachloroborate melt.
1696-1711
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1696::AID-JCC2>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#WilliamsHMTS96
2003-04-03
Lattice modeling: Accuracy of energy calculations.
1025-1032
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1025::AID-JCC11>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#RevaSOF96
2003-05-09
<sup>+</sup><sup>+</sup><sub>2</sub>O, HCI, and HF) Bimolecular Cations.
768-776
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Lopez95a
2003-03-31
QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method.
182-197
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<182::AID-JCC4>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BrenemanR97
2003-03-31
LINCS: A linear constraint solver for molecular simulations.
1463-1472
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#HessBBF97
2003-03-27
Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor groove ligand complex.
287-300
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<287::AID-JCC1>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ZachariasS99
2003-04-03
Electron transfer integral between two zero-overlap states.
1108-1111
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1108::AID-JCC3>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LiTHY96
2003-04-03
A new parallel method for molecular dynamics simulation of macromolecular systems.
326-337
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<326::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#PlimptonH96
2003-04-03
Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics.
1541-1548
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1541::AID-JCC5>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CornellHSK96
2005-04-19
Flexible Ligand Docking without Parameter Adjustment across Four Ligand-Receptor Complexes.
1210-1226
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ClarkA95
http://dx.doi.org/10.1002/jcc.540161004
2003-05-09
Parallel Implementation of a Mesh-Based Density Functional Electronic Structure Code.
226-234
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LiWNS95
2003-05-09
Potential Energy Function for Cation-Peptide Interactions: An Ab Initio Study.
690-704
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#RouxK95
2003-04-03
Loop problem in proteins: Developments on Monte Carlo simulated annealing approach.
1002-1012
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<1002::AID-JCC9>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CarlacciE96
2004-09-07
2, 5-Dimethoxy-1, 4-bis[2-(2, 4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffraction.
1820-1835
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1820::AID-JCC3>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#WuJLAG96
2003-05-08
Adaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.
1319-1342
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1319::AID-JCC1>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HolstBW00
2003-05-08
ErratumAdaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.
475
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<475::AID-JCC1018>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HolstBW01
2003-05-09
Rationalizing Nuclear Overhauser Efect Data for Compounds Adopting Multiple-Solution Conformations.
155-161
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ForsterM94
2003-05-09
Anisotropy of Atom-Atom Repulsions.
1377-1392
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#StoneT94
2003-05-08
A parallel tabu search for conformational energy optimization of oligopeptides.
147-156
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<147::AID-JCC6>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MoralesGAR00
2004-02-20
Why do Congo Red, Evans Blue, and Trypan Blue differ in their complexation properties?
656-667
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<656::AID-JCC5>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SkowronekRKSRP00
2003-05-09
Algorithms for Constrained Molecular Dynamics.
1192-1209
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BarthKLS95
2003-03-26
Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn.
1698-1715
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RaptisNDP98
2003-05-09
<sub>2</sub><sub>2</sub>.
576-585
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HertwigK95
2003-03-27
Continuous symmetry measures: Finding the closest C2-symmetric object or closest reflection-symmetric object using unit quaternions.
772-780
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<772::AID-JCC3>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SalomonA99
2003-03-31
Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations.
1450-1462
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1450::AID-JCC3>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BartelsK97
2003-05-08
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations.
816-826
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1047
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Eijck01
2004-10-08
Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids.
456-462
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10042
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Eijck02
2003-05-09
Ab Initio Molecular Orbital Study of 1-Fluorosilatrane.
385-394
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#CsonkaH94
2003-07-22
The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.
767-780
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<767::AID-JCC2>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CsonkaH96
2003-05-08
Multidimensional scaling and visualization of large molecular similarity tables.
488-500
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<488::AID-JCC1020>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#AgrafiotisRL01
2003-04-03
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.
1296-1308
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1296::AID-JCC2>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KroemerHL96
2003-05-09
Molecular Mechanics (MM3) Parameterization of Hydroxylamine and Methyl Derivatives.
866-874
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LiangBB94
2003-04-03
Parameter analysis and refinement toolkit system and its application in MM3 parameterization for phosphine and its derivatives.
940-953
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<940::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LiangFB96
2006-10-05
Effect of Charge on Bond Strength in Hydrogenated Amorphous Silicon.
644-652
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ClareTJCH94
2003-03-26
Quantum chemical studies on structures and spectra of 2, 5-distyrylpyrazine (DSP) laser dye.
585-592
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<585::AID-JCC2>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#El-NahasHE98
2003-03-27
Loop entanglement of semicrystalline polyethylene in amorphous region: Diamond lattice approach.
348-353
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<348::AID-JCC6>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#DuanH99
2003-05-08
An adaptive treecode for computing nonbonded potential energy in classical molecular systems.
184-195
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#DuanK01
2003-05-08
A new program for optimizing periodic boundary models of solvated biomolecules (PBCAID).
1843-1850
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1135
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#QianSS01
2003-11-18
Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method.
289-297
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<289::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DomotorBS96
2003-03-24
Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines.
1391-1403
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10142
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiaoS02
2003-05-09
Path Integral Molecular Dynamics Methods: Application to Neon.
105-112
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MoralesN95
2003-03-24
Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature.
600-609
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10061
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TsodikovRS02
2003-04-03
Force field parameters for carbohydrates.
450-468
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<450::AID-JCC6>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ReilingSB96
2003-11-20
A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble.
250-265
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<250::AID-JCC11>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HeffelfingerL96
2003-03-31
Quantum monte carlo vibrational dynamics in a property-based interaction potential scheme for weakly bound clusters.
702-711
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<702::AID-JCC10>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DykstraV97
2003-05-08
Calculation of atomic integration data.
1040-1048
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1040::AID-JCC2>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Biegler-Konig00
2003-05-09
Is the Stereomutation of Methane Possible?
207-225
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#PepperSSGJQ95
2004-09-07
Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.
554-563
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10055
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MunozBHOL02
2003-03-24
An improved OPLS-AA force field for carbohydrates.
1416-1429
2002
23
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.10139
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KonyDSG02
2003-03-26
Global optimization using bad derivatives: Derivative-free method for molecular energy minimization.
1445-1455
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1445::AID-JCC2>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AndricioaeiS98
2003-05-09
Fast, Fuzzy C-Means Clustering of Data Sets with Many Features.
414-421
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Alsberg95
2003-03-27
Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates.
1593-1603
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1593::AID-JCC1>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LiiMA99
2003-05-08
Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study.
521-527
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<521::AID-JCC1023>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#OhtsukaON01
2003-03-27
Ab initio compact group model potentials for describing environment effects in cluster calculations.
1145-1152
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1145::AID-JCC5>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HernandezS99
2003-03-24
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.
794-803
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10049
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KauppRMASM02
2003-03-24
Theoretical study of sheets formed by -peptides.
1551-1558
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10136
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LinLW02
2003-03-24
The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems.
759-766
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10036
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Visscher02
2003-03-27
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2- (X=F, Cl, OH) and AnF6 (An=U, Np, Pu).
70-90
1999
20
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SchreckenbachHM99
2003-05-09
Incorporation of Bond-Length Constraints in Monte Carlo Simulations of Cyclic and Linear Molecules: Conformational Sampling for Cyclic Alkanes as Test Systems.
1121-1126
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#PertsinHG94
2003-03-26
Asymmetrization effects on structures and populations of the ground state of dipolar donor-acceptor-substituted molecular organic NLO materials.
1130-1140
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1130::AID-JCC2>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GlaserC98
2003-05-09
Calculation of Binding Energy Differences for Receptor-Ligand Systems Using the Poisson-Boltzmann Method.
445-448
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ShenQ95
2003-04-03
Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy.
350-357
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<350::AID-JCC9>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ShenW96
2003-04-03
A semiempirical computational study of electron transfer reactivity of one- vs. two-ring model systems for anthracycline pharmacophores. I. A rationale for mode of action.
204-225
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<204::AID-JCC8>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#SawyerSM96
2003-05-09
Display of the Flow of Energy in Molecules.
80-89
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SchwietersR94
2003-03-26
Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis.
1370-1386
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1370::AID-JCC5>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ShimB98
2003-03-26
Theoretical investigation of unimolecular decomposition channels of furan4.
240-249
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<240::AID-JCC17>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LiuZZ98
2003-05-08
Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies.
367-379
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<367::AID-JCC3>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#RousseauM00
2006-01-13
Theoretical Study of the Gas-Phase Addition of HF and HCI to Ethylene: Analysis of the Catalytic Action of Dimeric Halides.
659-666
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MenendezSSS95
2003-03-27
Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides.
1262-1273
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#VisscherESJO99
2003-05-09
An Empirical Force Field II. Crystalline Alkanes.
610-619
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Dillen95a
2003-03-27
A critical evaluation of several global optimization algorithms for the purpose of molecular docking.
1740-1751
1999
20
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199912)20:16<1740::AID-JCC6>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#DillerV99
2004-11-03
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials.
12-22
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#AlhambraLO94
2004-10-26
Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: Negative evidence for the involvement of peroxa and endoperoxide intermediates.
1076-1089
2002
23
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10102
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BobrowskiLOJO02
2003-03-27
Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace.
928-936
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<928::AID-JCC4>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KovalenkoTH99
2003-03-26
Thermal isomerizations of vinylcyclopropanes to cyclopentenes.
222-231
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<222::AID-JCC15>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Baldwin98
2003-05-08
Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding.
1-20
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<1::AID-JCC2>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Williams01
2003-05-09
Failure of Net Atomic Charge Models to Represent the van der Waals Envelope Electric Potential of n-Alkanes.
719-732
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Williams94
2004-09-28
Chemistry with ADF.
931-967
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1056
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#VeldeBBGGSZ01
2004-09-20
Effect of nonproximate atomic substitution on excited state intramolecular proton transfer.
129-138
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<129::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#umaTS98
2003-03-31
An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equation.
1570-1590
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1570::AID-JCC2>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CortisF97
2003-05-08
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine.
846-860
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1050
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LoefflerSWLR01
2003-05-09
The Use of Fraga's Potential with AMI Atomic Point Charges in the Evaluation of Spectral Shifts: Application to TICT Molecules.
1139-1150
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GorseP94
2003-05-09
Improved Methods for Semiempirical Solvation Models.
422-440
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LiotardHLCT95
2003-09-04
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes.
1634-1645
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1119
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Siegbahn01
2003-04-03
Models for the description of the H3O+ and OH- ions in water.
1099-1107
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1099::AID-JCC2>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Siegbahn96
2003-03-27
Parametrization of the GMIPp for the study of stacking interactions.
937-946
1999
20
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19990715)20:9<937::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HernandezLO99
2003-05-08
An ab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations.
826-846
2000
21
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/1096-987X(20000730)21:10<826::AID-JCC2>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ShuklaMKM00
2003-05-08
Ab initio prediction of helical segments in polypeptides.
245-266
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10002
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KlepeisF02
2003-03-27
Comparative study of global minimum energy conformations of hydrated peptides.
636-654
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<636::AID-JCC10>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KlepeisF99
2003-05-08
The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin.
901-912
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1053
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WysokiskiM01
2003-05-09
Comparison of the Molecular Mechanics+Generalized Born/Surface Area and the Ab Initio+Monte Carlo Simulation Methods in Estimating Conformational Equilibria in Aqueous Solution.
1228-1240
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#NagyBS94
2003-05-08
Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis.
1366-1376
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1095
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#UmanskiiNMSFK01
2003-03-26
Protein structure prediction using a combination of sequence homology and global energy minimization: II. Energy functions.
548-573
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<548::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#DudekRP98
2003-03-24
Chemical shift driven geometry optimization.
298-305
2002
23
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10012
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WitterPS02
2006-09-29
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins.
1357-1376
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#CieplakCBK95
2003-05-09
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study.
395-404
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BaroneA94
2003-04-03
Comparison of rigid and flexible simple point charge water models at supercritical conditions.
1757-1770
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1757::AID-JCC6>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#MizanSZ96
2003-04-03
Molecular dynamics simulation of a rhinovirus capsid under rotational symmetry boundary conditions.
191-203
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<191::AID-JCC7>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#YonedaKU96
2003-05-08
6-31G* basis set for third-row atoms.
976-984
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1058
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#RassolovRPRC01
2003-03-24
Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study.
724-731
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1173
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GolebiowskiLR02
2003-03-27
Computation of cavity shapes, sizes, and plasticities.
781-785
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<781::AID-JCC4>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#CombaOR99
2003-03-27
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.
1391-1400
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RuizCAA99
2003-03-27
Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.
1314-1327
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#VaaraRV99
2003-05-09
Study of Localized Molecular Orbitals Using Group Theory Methods and Its Approach to the Many-Electron Correlation Problem. IV. The Symmetry-Adaptation of Many-Center Integrals and Hamiltonian Matrix Elements in MCSCF Calculations.
858-865
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ZhouL94
2003-03-27
General method for symmetry orbitals and tensors in electronic structure calculations.
305-321
1999
20
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199902)20:3<305::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ZhouM99
2003-03-27
Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length.
1018-1027
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1018::AID-JCC4>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ReddyE99
2003-05-08
Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions.
641-654
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1033
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BorodinSJ01
2003-05-08
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.
196-207
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PaizsSCDS01
2003-03-24
Monte Carlo sampling algorithm for searching a scale-transformed energy space of polypeptides.
511-516
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10034
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Nakamura02
2003-05-09
A Fast Multipole Boundary Element Method for Molecular Electrostatics: An Optimal Approach for Large Systems.
898-913
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BharadwajWSHN95
2003-05-08
Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF).
509-514
2000
21
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(200005)21:7<509::AID-JCC1>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FusterSS00
2003-03-24
A systematic sequence of relativistic approximations.
786-793
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10048
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Dyall02
2003-03-26
Review of Relativistic Effects in Chemistry Part A: Theory and Techniques.
1553-1554
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1553::AID-JCC11>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Dyall98
2003-05-09
Small-Amplitude Protein Conformational Dynamics: Second Order Analytic Relation between Cartesian Coordinates and Dijedral Angles.
328-336
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#SunadaG95
2003-03-24
Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions.
1166-1175
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10050
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#NakanoUH02
2003-03-26
Improved convergence in dual-topology free energy calculations through use of harmonic restraints.
1278-1283
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1278::AID-JCC7>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AxelsenL98
2005-11-02
Theoretical study of ester enolate-imine condensation route to -lactams.
1826-1833
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1826::AID-JCC4>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RioLMSR98
2003-03-24
Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4-n (n = 1-4).
1366-1374
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10137
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#WuDXLHS02
2003-05-09
Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate Mechanics.
1105-1112
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#TotrovA94
2003-03-27
Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.
1401-1411
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1401::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#PitarchPSTR99
2003-03-27
Quality criteria of genetic algorithms for construction of phylogenetic trees.
867-876
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<867::AID-JCC11>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ReijmersWB99
2005-07-06
Hyperconjugative effects on carbon - Carbon bond lengths in molecular mechanics (MM4).
747-755
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<747::AID-JCC10>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AllingerCKWA96
2003-03-24
Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations.
1211-1219
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10117
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MarkN02
2003-03-31
Parallel MP2-energy evaluation: Simulated shared memory approach on distributed memory parallel machines.
552-561
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<552::AID-JCC8>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Limaye97
2003-03-31
Influence of core-valence separation of electron localization function.
1431-1439
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1431::AID-JCC1>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KohoutS97
2003-03-26
Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory.
989-1000
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<989::AID-JCC1>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RussoTGJ98
2003-05-08
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.
1782-1800
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1131
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#EwigBDHHLLMPSTYNH01
2003-05-08
Multicanonical Monte Carlo calculation of the free-energy map of the base-amino acid interaction.
954-962
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<954::AID-JCC5>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SayanoKGS00
2003-03-26
Molecular structures and conformations: Experiment and theory.
123-128
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<123::AID-JCC4>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Oberhammer98
2003-03-26
First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory.
1596-1603
1998
19
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19981115)19:14<1596::AID-JCC5>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FrankeW98
2003-05-08
Rapid evaluation of two-center two-electron integrals.
1505-1510
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#GillGA00
2003-03-27
Generation of OPLS-like charges from molecular electrostatic potential using restraints.
483-498
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<483::AID-JCC2>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HenchmanE99
2006-01-24
Extracting hydration sites around proteins from explicit water simulations.
861-869
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10074
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HenchmanM02
2003-04-03
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions.
520-552
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Halgren96a
2003-04-03
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94.
553-586
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<553::AID-JCC3>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Halgren96b
2003-04-03
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules.
616-641
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<616::AID-JCC5>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Halgren96c
2003-03-27
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries.
730-748
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<730::AID-JCC8>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Halgren99a
2003-05-09
Monte Carlo Study of Lipid Membranes: Simulation of Diparmitoyl-phosphatidylcholine Bilayers in Gel and Liquid-Crystalline Phases.
235-242
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#TagaM95
2003-05-08
Molecular dynamics of minimal B-DNA.
457-467
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<457::AID-JCC1016>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Mazur01
2003-03-31
Quasi-Hamiltonian equations of motion for internal coordinate molecular dynamics of polymers.
1354-1364
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1354::AID-JCC3>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Mazur97
2003-04-03
Merck molecular force field. IV. conformational energies and geometries for MMFF94.
587-615
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<587::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#HalgrenN96
2003-03-27
Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings.
1292-1298
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1292::AID-JCC9>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Omalley99
2003-05-09
Utilization of Shape Data in Molecular Mechanics Using a Potential Based on Sherical Harmonic Surfaces.
190-199
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MlhotraTH94
2003-05-09
The True Diatomic Potential as a Perturbed Morse Function.
723-728
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#DagherKK95
2003-05-08
Density functional theory studies on the dissociation energies of metallic salts: relationship between lattice and dissociation energies.
827-834
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1048
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KimWKKLK01
2003-03-24
Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies.
584
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.1172
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KimWKKLK02
2003-03-26
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II.
1053-1063
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1053::AID-JCC6>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SosaOCF98
2003-03-31
Calculation and analysis of low frequency normal modes for DNA.
796-811
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<796::AID-JCC5>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DuongZ97
2003-03-27
Improving performance of polarizable continuum model for study of large molecules in solution.
1186-1198
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1186::AID-JCC9>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RegaCB99
2003-05-08
Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions.
1554-1561
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HongSWW00
2003-05-08
Calculation of stacking geometries by a modified MM2 method.
835-845
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1049
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KamishimaKY01
2003-03-26
Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions.
195-202
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<195::AID-JCC12>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ChandraN98
2003-05-08
Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study.
1509-1521
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1104
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ChandraU01
2003-05-09
Energy Minimization of Peptide Ananlogues Using Genetic Algorithms.
1434-1445
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HerrmannS95
2003-05-08
Strain induced bond localization in strained aromatic compounds with extended systems.
1377-1386
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1096
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#StangerT01
2003-03-31
Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs.
463-477
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#EichlerKS97
2003-05-09
The Effects of Solvent Screening in Quantum Mechanical Calculations in Protein Systems.
1217-1227
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BaldridgeFH94
2004-12-07
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results.
1136-1150
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1136::AID-JCC3>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#HobzaKSMV97
2003-03-27
Solvation parameters for amino acids.
428-442
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<428::AID-JCC4>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Smith99
2003-05-08
Conformational analysis of thiopeptides: (, ) maps of thio-substituted dipeptides.
1026-1037
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1063
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TranTB01a
2003-05-09
Conformational Analysis of Jet-Cooled Tryptohan Analogs and Histamine Using the MM3(94) Force Field: Comparison with Experiment.
973-983
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Sulkes95
2003-05-09
Effects of the Cutoff Center on the MEan Potential and Pair Distribution Functions in Liquid Water.
1428-1433
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GabdoullineZ95
2003-03-27
A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and X-ray crystallography data.
546-562
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<546::AID-JCC6>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SunYHW99
2004-12-07
Systematic stepsize variation: Efficient method for searching conformational space of polypeptides.
1470-1481
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1470::AID-JCC4>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#KleinMKW98
2004-02-26
Gas-phase detection of the HBCC (X1) molecule: a combined crossed beam and computational study of the B(2P)+C2H2(1g+) reaction .
1359-1365
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1094
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BalucaniALKGRH01
2003-03-31
<sup>3</sup><sub>+</sub><sup>3</sup><sub>, 2+</sub>.
1023-1035
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1023::AID-JCC6>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GlaserCG97
2003-03-31
Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy.
449-462
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<449::AID-JCC1>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#HelmsW97
2003-03-24
Qmd-plot: A graphical utility for rapid preliminary analysis of time series of fluctuating data, developed in the context of molecular dynamics simulations.
184-188
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10021
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KalatMH02
2004-07-09
An improvement of Davidson's iteration method: Applications to MRCI and MRCEPA calculations.
267-272
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<267::AID-JCC1>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#DamLSV96
2003-05-08
C3(SINGLE BOND)M Bond contribution to polarizability tensor and 3J(C1M) NMR coupling constant in 1-X-3-M-bicyclo[1.1.1]pentanes.
181-188
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<181::AID-JCC10>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GiribetAGBCADKL98
2003-05-09
Evaluating Polarizable Potentials on Distributed Memory Parallel Computers: Program Development and Applications.
1141-1152
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BernardoDKL95
2003-05-09
Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds.
553-560
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#FlorianS94
2003-03-27
Efficiency of simulated annealing for peptides with increasing geometrical restrictions.
1659-1670
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1659::AID-JCC6>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BaysalM99
2003-05-09
The Electronic Strucure of Weakley Bound Systems. I. Rare-Gas Bimolecular Cations.
758-767
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Lopez95
2003-05-09
Structural and Electronic Property Changes of the Nucleic Acid Bases upon Base Pair Formation.
981-996
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SantamariaV94
2005-09-16
Finite-State and Reduced-Parameter Representations of Protein Backbone Conformations.
300-312
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ButurovicSV94
2003-03-26
Radical performance enhancements for combinatorial optimization algorithms based on the dead-end elimination theorem.
1505-1514
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1505::AID-JCC7>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GordonM98
2003-05-08
Multiisotopic modeling of fragmentation ion patterns in mass spectra of organometallic and coordination compounds.
354-365
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<354::AID-JCC1007>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Gorczko01
2003-03-31
Algorithm for rapid reconstruction of protein backbone from alpha carbon coordinates.
80-85
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<80::AID-JCC8>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MilikKS97
2003-08-20
Application of the Multple Computer Automated Structure Evaluation Methodology to a Qantitative Structure-Activity Relationship Study of Acidity.
1041-1050
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#KlopmanF94
2003-04-03
A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules.
864-877
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<864::AID-JCC10>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ZauharV96
2003-03-24
Isomers of C20: An energy profile.
938-942
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10096
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GreeneB02
2003-03-26
Asymmetry in methyl group of ethane during internal rotation: Ab initio study.
1141-1145
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1141::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MastryukovS98
2003-05-08
Conformational analysis of thiopeptides: derivation of sp2 sulfur parameters for the CFF91 force field.
1010-1025
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1062
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TranTB01
2003-04-03
Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5.
1163-1170
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1163::AID-JCC9>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KudoHG96
2003-05-08
Quantum mechanical calculations on phosphate hydrolysis reactions.
43-51
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<43::AID-JCC5>3.0.CO;2-8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MerceroBLFUP00
2003-05-08
Quantum chemical characterization of the cytosine: 2-Aminopurine base pair.
1167-1179
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1075
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ShererC01
2003-03-27
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.
665-678
1999
20
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199905)20:7<665::AID-JCC2>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ColominasLO99
2003-05-09
Conformation and Reactivity of a-Oxo-Ketenes: Ab Initio and Semiempirical /AM1, PM3) Calculations.
132-143
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#JanoschekFKK94
2006-01-13
Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition.
479-487
1994
15
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#AssfeldRGLSG94
2003-05-09
An Algorithm for Packing Regular Multistrand Polypeptide Structures by Energy Minimization.
1414-1428
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GibsonS94a
2003-03-26
General methodology in two dimensions for classical simulation of reactive and nonreactive events on ab initio potential energy surfaces.
1431-1444
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1431::AID-JCC1>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SalazarB98
2003-03-26
Ab initio conformational analysis of cyclooctane molecule.
524-534
1998
19
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19980415)19:5<524::AID-JCC5>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RochaPRSOA98
2003-03-26
Comparison of methods for deriving atomic charges from the electrostatic potential and moments.
377-395
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SigfridssonR98
2003-05-09
Direct Search for the Molecular Conformation Problem.
627-632
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MezaM94
2003-05-08
Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors.
1851-1856
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1136
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#DelgadoA01
2003-03-31
Optimal position of solute for simulations.
812-815
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<812::AID-JCC6>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Mezei97
2003-03-26
Averaged electron densities for averaged conformations.
1337-1344
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1337::AID-JCC2>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Mezey98
2003-05-08
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations.
963-973
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#RogalewiczOG00
2003-03-31
Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups.
757-774
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<757::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LommersePT97
2003-03-24
An ab initio theoretical study of electronic structure and properties of 2-deoxyguanosine in gas phase and aqueous media.
530-540
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10046
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MishraM02
2003-05-09
Toward Similarity Measures for Macromolecular Bodies: MEDLA Test Calculations for Substituted Benzene Systems.
1238-1249
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#WalkerM95
2006-10-25
A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(6-benzene)ruthenium(II) p-toluenesulfonate using the density functional theory.
1343-1353
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1343::AID-JCC2>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#GilardoniWHD99
2006-10-25
A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene.
1321-1333
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1090
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WangMWMCB01
2003-05-09
Uncoupled Hartree-Fock Calculations of the Polarizability and Hyperpolarizabilities of Nitrophenols.
545-562
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BursiLF95
2006-01-25
United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials.
259-276
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<259::AID-JCC1>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#LiwoKCGOWRPS98
2003-03-27
Use of STOs in Hartree-Fock calculations: Error analysis and variance-minimized pseudospectral method.
1537-1548
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1537::AID-JCC7>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KennedyZ99
2003-03-24
Calculation of the free energy of solvation for neutral analogs of amino acid side chains.
548-553
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10052
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#VillaM02
2003-03-24
Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.
59-76
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1157
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TorrentMBM02
2006-07-28
A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700.
1187-1191
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KholmurodovSYDE00
2003-05-08
Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes.
109-124
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<109::AID-JCC11>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#MeyerSBS01
2003-05-08
MM3 parameterization for the BN dative bond.
913-922
2001
22
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.1054
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FisherH01
2003-03-24
Simulating enzyme reactions: Challenges and perspectives.
48-58
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1156
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Field02
2003-03-27
Is large-scale ab initio Hartree-Fock calculation chemically accurate? Toward improved calculation of biological molecule properties.
443-454
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<443::AID-JCC5>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#TakashimaKTN99
2003-03-31
Structural and energetic relations between turns.
1415-1430
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1415::AID-JCC8>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MohleGH97
2003-05-08
Description of peptide and protein secondary structures employing semiempirical methods.
509-520
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<509::AID-JCC1022>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#MohleHT01
2003-03-26
Crystal structure predictions for acetic acid.
459-474
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<459::AID-JCC6>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MooijEPVK98
2004-09-28
GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Silvent- Excluding Surface.
1127-1139
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Pascual-AhuirST94
2003-05-09
Direct One-Index Transformations in Multiconfiguration Response Calculations.
573-579
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#VahtrasJ94
2003-05-09
Adsorption of proteins onto charged surfaces: A Monte Carlo approach with explicit ions.
1783-1803
1996
17
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199612)17:16<1783::AID-JCC1>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#JufferAV96
2003-03-31
GARANT-a general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra.
139-149
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<139::AID-JCC13>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BartelsGBW97
2003-03-24
Helix motion in protein C12A-p8MTCP1: Comparison of molecular dynamics simulations and multifield NMR relaxation data.
1577-1586
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10114
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BartheRDC02
2003-05-08
A radial probability density function for analysis of canonical molecular orbitals.
310-321
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<310::AID-JCC6>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Knight00
2003-05-07
New vibrational self-consistent field program for large molecules.
1645-1652
1996
17
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19961115)17:14<1645::AID-JCC6>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#JelskiB96
2003-05-09
A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters.
984-1010
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MaxwellTJ95
2003-04-03
One- and multidimensional conformational free energy simulations.
1726-1749
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1726::AID-JCC4>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Kuczera96
2003-03-24
Determination of the effective dielectric constant from the accurate solution of the Poisson equation.
1254-1265
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10131
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Vasilyev02
2003-05-08
Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method.
1262-1273
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1262::AID-JCC5>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#WellsL00
2003-03-31
Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes.
902-919
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<902::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#RadmerK97
2003-03-26
Molecular mechanics studies of acyl halides: II. Vibrational spectra.
1387-1401
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1387::AID-JCC6>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ShimB98a
2003-04-03
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.
841-850
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#SponerLH96
2003-03-24
Basis-set completeness profiles in two dimensions.
420-425
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.1169
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#AuerHK02
2003-03-24
Maximum feasibility guideline in the design and analysis of protein folding potentials.
111-118
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10014
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MellerWE02
2005-07-06
Molecular mechanics (MM4) calculations on alkenes.
669-694
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<669::AID-JCC7>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#NevinsCA96
2003-04-03
Molecular mechanics (MM4) calculations on conjugated hydrocarbons.
695-729
1996
17
Journal of Computational Chemistry
5-6
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<695::AID-JCC8>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#NevinsLA96
2003-04-03
Analytical first derivatives of molecular surfaces with respect to nuclear coordinates.
57-73
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#CossiMC96
2003-05-08
Solvated ensemble averaging in the calculation of partial atomic charges.
1125-1137
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1072
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BasmaSCVW01
2003-05-09
Calculation of Relative Free Energy Differrences for the Covalent Hydration of Organic Compounds: A Combined Quantum Mechanical and Free Energy Perturbation Study.
1513-1521
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ErionR95
2006-11-02
A comparison of techniques for calculating protein essential dynamics.
169-181
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<169::AID-JCC3>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#AaltenGFBA97
2003-03-26
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.
368-376
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<368::AID-JCC10>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BofillBR98
2003-04-03
Solvent effects: 6. A comparison between gas phase and solution acidities.
185-190
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<185::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#WibergCK96
2003-03-26
Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (S).
215-221
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<215::AID-JCC14>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#IwaoSH98
2003-03-27
Density functional study of neutral allopurinol tautomeric forms.
200-206
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<200::AID-JCC2>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#CostasA99
2003-05-09
Free Energy Peturbation Calculations on Parallel Computers: Demonstrations of Scalable Linear Speedup.
351-374
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#DeBoltPK94
2003-08-26
Electron localization and delocalization in open-shell molecules.
1347-1356
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10141
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#FraderaS02
2003-05-09
Iterative Methods for the Calculation of a Few of the Lowest Eigenvalues and Corresponding Eigenvectors of the AX = Lamda BX Equation with Real Symmetric Matrices of Large Dimension.
747-751
1994
15
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Mitin94
2003-03-26
Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained from ab initio calculations.
94-101
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<94::AID-JCC8>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Mitin98
2003-05-08
Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces.
933-942
2000
21
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/1096-987X(200008)21:11<933::AID-JCC3>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MitchellS00
2003-03-27
Nature of nonclassical bonds in Closo-Boranes: Nonlinear population analysis approach.
1085-1090
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#TorreLBP99
2003-03-24
Accelerated Poisson-Boltzmann calculations for static and dynamic systems.
1244-1253
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10120
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LuoDG02
2004-09-28
Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.
1511-1523
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#GisbergenGB00
2003-03-24
Dynamics of large proteins through hierarchical levels of coarse-grained structures.
119-127
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1160
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#DorukerJB02
2003-05-08
Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4).
528-536
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<528::AID-JCC1024>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#FukawaHFTN01
2003-03-31
Suitability of density functional methods for calculation of electrostatic properties.
980-991
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<980::AID-JCC2>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SolivaOL97
2003-05-09
New Implementation of a Program to Calculate Correlated Band Structures of Polymers: An Application to the Band Strucutre of Polyparaphenylene (PPP).
814-819
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#PalmerL94
2003-05-09
Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials.
1187-1198
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#WheatleyM94
2003-05-08
Quantitative characterization of the PC bonds in ylides of phosphorus.
1387-1395
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1097
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Mitrasinovic01
2003-03-31
Ab initio molecular orbital calculations of 3, 4-dihydro-1, 2-dioxin, 3, 6-dihydro-1, 2-dioxin, 4H-1, 3-dioxin (1, 3-diox-4-ene), and 2, 3-dihydro-1, 4-dioxin (1, 4-dioxene).
1392-1406
1997
18
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199708)18:11<1392::AID-JCC6>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#FreemanLHP97
2003-03-26
Ab initio molecular orbital study of energies and conformers of 3, 4-dihydro-1, 2-dithiin, 3, 6-dihydro-1, 2-dithiin, 4H-1, 3-dithiin, and 2, 3-dihydro-1, 4-dithiin.
1064-1071
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1064::AID-JCC7>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FreemanLPH98
2003-03-24
Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis.
84-95
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10019
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#TantilloH02
2003-03-27
Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations.
604-609
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<604::AID-JCC6>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#CescoDGRPOTC99
2004-01-09
Algorithm to Infer the Strucutres of Molecular Formulas within a Reaction Pathway.
1266-1278
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Valdes-Pesrez94
2003-03-31
Voronoi cell: New method for allocation of space among atoms: Elimination of avoidable errors in calculation of atomic volume and density.
1113-1123
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1113::AID-JCC1>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GoedePF97
2003-03-26
ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity.
1834-1852
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1834::AID-JCC5>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MakinoK98
2003-05-08
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.
805-815
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1046
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#EijckMK01
2003-05-08
Book review.
77-78
2000
21
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(20000115)21:1<77::AID-JCC9>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Lipkowitz00
2003-05-09
Structure of isolated and solvated peroxyl radicals.
1039-1048
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1039::AID-JCC6>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AplincourtRAB99
2003-03-31
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: II. Electrostatic potentials inside the molecular van der Waals envelope.
1682-1693
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1682::AID-JCC10>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Marynick97a
2003-05-09
The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies.
273-284
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#EisenhaberLASS95
2003-05-08
Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts.
1502-1508
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1103
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HadaWFN01
2003-05-08
Multiscale fast summation of long-range charge and dipolar interactions.
717-731
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1039
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Sandak01
2003-05-09
Application of Genetic Algorithms in Molecular Modeling.
588-595
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BrodmeierP94
2003-03-27
Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids.
1246-1253
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1246::AID-JCC4>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#EbertBDFV99
2003-03-24
Effective Born radii in the generalized Born approximation: The importance of being perfect.
1297-1304
2002
23
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.10126
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#OnufrievCB02
2003-05-09
Conformational Analysis and Flexibility of Carbohydrates Using the CICADA Approach with MM3.
296-310
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#KocaPI95
2003-05-08
Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3).
1353-1358
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1093
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KobayashiSN01
2003-05-08
Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules.
102-108
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<102::AID-JCC10>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#EndoKOSMKC01
2003-05-08
Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives.
1405-1418
2000
21
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/1096-987X(20001130)21:15<1405::AID-JCC7>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#BenassiT00
2003-05-08
An ab initio interpretation in gas phase and aqueous solution of the generalized anomeric effect in ROCR2NR2 (R = H, CH3).
462-477
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<462::AID-JCC5>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#CarballeiraP00
2003-05-08
Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions.
135-150
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#CarballeiraP01
2003-03-26
Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines.
961-976
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<961::AID-JCC14>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#CarballeiraP98
2003-03-26
Symbolic algebra in functional derivative potential calculations.
300-307
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<300::AID-JCC4>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#JemmerK98
2003-05-08
Cationic Closo Carboranes - Promising Weakly Coordinating Ions.
1542-1551
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1107
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#JemmisRJ01
2003-05-09
Harmonic Analysis of Large Systems. I. Methodology.
1522-1542
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BrooksJK95
2003-05-09
<sub>4</sub>] Prismane and Its Congeners: A MO-Theoretical Study.
31-36
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GleiterPK95
2003-03-24
Theoretical calculation of the coiled-coil stability in water in the context of its possible use as a molecular rack.
106-110
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10020
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#OrzechowskiCP02
2004-09-28
An appreciation.
9-11
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1116
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Schleyer01
2003-05-08
Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures.
1772-1781
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1130
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KuznetsovaK01
2003-03-24
Restrained point-charge models for disaccharides.
351-364
2002
23
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10024
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SigfridssonRB02
2003-03-27
Computational methods for conformational analysis of unsymmetrical 1, 3-diamines: 3-aminotropanes.
1371-1378
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1371::AID-JCC4>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LewinSDB99
2003-04-03
Sum and density of states of polyatomic systems with hindered rotors.
954-961
1996
17
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199606)17:8<954::AID-JCC4>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Forst96
2004-02-19
Force Field Studies of Cholesterol and Chelesteryl Acetate Crystals and Cholesterol-Cholesterol Intermolecular Interactions.
883-897
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LiangYHESH95
2003-03-27
Solvent effects on the NMR parameters of H2S and HCN.
1281-1291
1999
20
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1281::AID-JCC8>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#MikkelsenRH99
2003-03-24
Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations.
470-476
2002
23
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10032
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#OnoKHNN02
2003-03-24
Computation of pressure components due to Class II force fields.
667-672
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10070
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Carpenter02
2003-03-26
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density.
1179-1186
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1179::AID-JCC6>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#JorgensenJ98
2003-05-09
A Vibrational Molecular Force Field of Model Compounds with Biological Interest. IV. Parameters for the Different Glycosidic Linkages of Oligoaccharides.
188-199
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#DauchezDLV95
2003-04-03
Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular properties.
156-166
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<156::AID-JCC3>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GiordanCT96
2003-05-09
Implemenation of a Parallel Direct SCF Algorithm on Distributed Memory Computers.
91-104
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#FurlaniK95
2003-05-09
The Relaxation of Molecular Crystal Structures Using a Distributed Multipole Electrostatic Model.
628-647
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#WillockPLC95
2003-03-31
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.
992-1003
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#AngladaB97
2003-03-26
How good is a Broyden-Fletcher-Goldfarb-Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden-Fletcher-Goldfarb-Shanno for optimizing saddle points.
349-362
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AngladaB98
2003-05-08
Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals.
1154-1166
2001
22
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.1074
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Williams01a
2003-03-27
Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane.
579-585
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<579::AID-JCC3>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#WilliamsA99
2003-05-09
Explicitly Correlated Gaussian Functions with r2n, 12 Factors for Calculations of the Ground State of the Helium Atom.
893-898
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ZhangA94
2003-03-26
Conformers of gaseous protonated glycine.
1862-1876
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1862::AID-JCC7>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ZhangC98
2003-05-09
Symplectic Integrators and the Conservation of Angular Momentum.
365-369
1995
16
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#ZhangS95
2003-05-08
Charge redistribution effect on the properties of charge transfer complexes HnRXY and HnRX2 (X, Y = F, Cl, Br, I; R = O, S, N, P).
327-338
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<327::AID-JCC1005>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ZhangY01
2003-03-31
Conformational energies calculated by the molecular mechanics program CHARMm.
1056-1060
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1056::AID-JCC9>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Nicklaus97
2003-03-24
Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem.
1587-1600
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10157
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SuarezDM02
2003-03-27
Conformational searching of transition metal compounds.
1549-1558
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1549::AID-JCC8>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#BartolCMZ99
2003-03-27
Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies.
274-283
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<274::AID-JCC9>3.0.CO;2-Z
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HalaszVM99
2003-03-31
<sup>+</sup><sub>n</sub>case.
1011-1022
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1011::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#PapadakisFFF97
2003-03-26
Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems.
1887-1898
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1887::AID-JCC9>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MoscardoP98
2003-05-08
Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio MO/statistical theory study.
415-425
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<415::AID-JCC1>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MoskalevaL00
2003-03-31
Fast and accurate molecular dynamics simulation of a protein using a special-purpose computer.
1546-1563
1997
18
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199709)18:12<1546::AID-JCC11>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KomeijiUTSIT97
2003-05-08
Using fractal to solve the multiple minima problem in molecular mechanics calculation.
1101-1108
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1101::AID-JCC6>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#XuOWYXXSR00
2003-04-03
Structures and vibrational frequencies of vanadium (V) oligomers: An ab initio study using effective core potentials.
1183-1196
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1183::AID-JCC1>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Ribeiro-ClaroAT96
2003-03-26
Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases.
1853-1861
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1853::AID-JCC6>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Giordan98
2003-03-24
Polymer collapse, protein folding, and the percolation threshold.
166-171
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1163
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Meirovitch02
2003-03-26
Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data.
1146-1166
1998
19
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19980730)19:10<1146::AID-JCC4>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#NorrbyL98
2003-03-27
Atomic and bond properties in functionalized esters and amidesThis article includes Supplementary Material available from the authors upon request or via the Internet at ftp.wiley.com/public/journals/jcc/suppmat/20/1444 or http: //journals.wiley.com/jcc/.
1444-1454
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1444::AID-JCC11>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#GranaM99
2004-10-26
Energy-based reconstruction of a protein backbone from its -carbon trace by a Monte-Carlo method.
715-723
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10068
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KamierkiewiczLS02
2003-05-09
X-PLORing Extrarisomal Peptide Folding during Synthesis.
662-665
1994
15
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#David94a
2003-04-03
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.
87-108
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<87::AID-JCC8>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BakowiesT96
2003-03-31
Basis set approach to solution of poisson equation for small molecules immersed in solvent.
343-350
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<343::AID-JCC5>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#DavidF97
2003-04-03
Loop-erased self-avoiding random walks in four and five dimensions.
1750-1756
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1750::AID-JCC5>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BradleyW96
2003-03-31
Numerical solution of the Poisson-Boltzmann equation using tetrahedral finite-element meshes.
1591-1608
1997
18
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199710)18:13<1591::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CortisF97a
2004-07-15
Normalization of the Fox - Goodwin algorithm to calculate scattering matrices in an adiabatic basis at low and high collision energies.
1559-1563
1996
17
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199610)17:13<1559::AID-JCC7>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#BragaB96
2003-03-26
Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory.
250-257
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<250::AID-JCC18>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#HarrisOL98
2003-05-08
A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening.
731-747
2000
21
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(20000715)21:9<731::AID-JCC3>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#LaValleFKL00
2003-03-27
Predicting peptide structures using NMR data and deterministic global optimization.
1354-1370
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1354::AID-JCC3>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#KlepeisFML99
2003-04-03
Origins of relative acidity: First and second period hydrides.
1771-1781
1996
17
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19961130)17:15<1771::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LaidigS96
2003-03-27
Consistent modifications of SINDO1: I. Approximations and parameters.
563-571
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<563::AID-JCC1>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AhlswedeJ99
2003-03-27
Integrating quantum and molecular mechanics.
1618-1633
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1618::AID-JCC3>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Harrison99
2003-05-08
A labeling scheme for young tableaux spanning representations of permutation group S(N).
185-190
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<185::AID-JCC2>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SarmaN00
2004-02-26
A comparison of conformational energies calculated by several molecular mechanics methods.
429-449
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<429::AID-JCC5>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GundertofteLNP96
2003-03-31
Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: An ab initio study.
609-616
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<609::AID-JCC2>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#NyulasziVER97
2003-03-26
H ··· H model potential for exchange-repulsion energy of methane dimer.
847-857
1998
19
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199806)19:8<847::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FraschiniS98
2003-05-09
Semiempirical Study of Compounds with Intramolecular O-H--O Hydrogen Bonds. II. Further Verification of a Modified MNDO Method.
183-189
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Rodriguez94
2003-08-26
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
1666-1678
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1122
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PoaterDS01
2004-12-23
Application of a High-Performance, Special-Purpose Computer, GRAPE-2A, to Molecular Dynamics.
1372-1376
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#HigoENIFESMKM94
2003-05-08
Theoretical analysis of fluoroglycine conformers.
426-431
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<426::AID-JCC2>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#HeadleyS00
2003-05-08
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure.
752-764
2001
22
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.1041
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TokmachevT01
2005-01-05
Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?.
1143-1149
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10112
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SchwarzlTSF02
2003-03-26
Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?
1534-1552
1998
19
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199810)19:13<1534::AID-JCC10>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GrubmullerT98
2003-03-26
Effect of available volumes on radial distribution functions.
363-367
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<363::AID-JCC9>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AstleyBDRW98
2003-05-09
The Role of the Carboxylate Ion in Models of Acyl-Chymotrypsin.
705-714
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#TongD95
2005-04-05
Atomic Radii Scales and Electron Properties Deduced from the Charge Density.
133-145
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Pacios95
2003-03-24
Improved RGF method to find saddle points.
887-894
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10088
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HirschQ02
2004-02-26
G2 ab initio calculations on three-membered rings: Role of hydrogen atoms.
1072-1086
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1072::AID-JCC8>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#AlcamiMY98
2003-03-24
Ab initio study on the electronic structures of styrene in the Franck-Condon region.
928-937
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10077
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Amatatsu02
2003-03-31
Modern Electronic Structure Theory.
1328
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1328::AID-JCC8>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Davidson97
2003-05-09
Decomposition Analysis of the Intermolecular Interaction Energies in Thw pi-pi Stacking Complexes: Quinhydrone and N, N, N, N-Tetramethyl-p-Diaminobenzene-Chloranil Complex.
1013-1018
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#KuritaTT94
2003-03-24
Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: Derivation from the algebraic properties of formulas and applications.
997-1006
2002
23
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.10097
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#Torii02
2003-03-27
Approaching bulk limit for three-dimensional solids via the cyclic cluster approximation: Semiempirical INDO study.
253-261
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<253::AID-JCC7>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#NogaBBBPSZ99
2003-03-31
Application of inverse iteration to 2-dimensional master equations.
1004-1010
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1004::AID-JCC4>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#RobertsonPGS97
2003-04-03
Potential derived charges using a geodesic point selection scheme.
1-18
1996
17
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19960115)17:1<1::AID-JCC1>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#Spackman96
2003-03-27
BLEEP - potential of mean force describing protein-ligand interactions: I. Generating potential.
1165-1176
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#MitchellLAT99
2003-03-31
Accurate atomic Gaussian basis functions for second-row atoms: Small split-valence 3-21SP and 4-22SP basis sets.
1200-1210
1997
18
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19970715)18:9<1200::AID-JCC8>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MitinHB97
2004-09-28
Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
1402-1420
1998
19
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199809)19:12<1402::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ReindlS98
2003-05-08
First-principles conformational analysis of the C36H36 spheriphane, a prototype hydrocarbon host cage.
1279-1286
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1085
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#CioslowskiS01
2003-04-03
Method for free-energy calculations using iterative techniques.
1269-1275
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1269::AID-JCC7>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KumarPV96
2004-09-28
Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules.
162-182
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#MapleHSDWEH94
2003-05-09
<sup>2+</sup>: An Ab Initio Analysis of the Metal-Ligand Interaction Energy.
843-855
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#GreshSK95
2003-05-08
EQUIPATH - an equilibrial path tracing routine for the use with the program package GAUSSIAN94.
1801-1816
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1132
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Kliesch01
2003-05-09
An Empirical Force Field I. Alkanes.
595-609
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Dillen95
2003-03-27
Protein sequence threading, the alignment problem, and a two-step strategy.
1455-1467
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1455::AID-JCC1>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#HuberT99
2003-04-03
A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride.
167-177
1996
17
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19960130)17:2<167::AID-JCC4>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#AzevedoNSOB96
2004-12-07
Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.
1907-1919
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1141
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TaoDLLHS01
2003-05-08
Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems.
1470-1493
2000
21
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#SauerS00
2003-03-26
Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules.
319-333
1998
19
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199802)19:3<319::AID-JCC6>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#FraczkiewiczB98
2003-05-08
Electron transfer in bis(hydrazines), a critical test for application of the Marcus model.
655-664
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1034
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BlomgrenLN01
2003-05-08
New dimension indices for the characterization of the solvent-accessible surface.
477-487
2001
22
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/1096-987X(20010415)22:5<477::AID-JCC1019>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#TorrensSN01
2003-03-31
G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane.
9-19
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#CruzLSCU97
2003-03-31
Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory.
20-27
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Klopper97
2003-04-03
Rapid evaluation of molecular electrostatic potential maps for amino acids, peptides, and proteins by empirical functions.
790-805
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<790::AID-JCC4>3.0.CO;2-N
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#NakajimaTK96
2003-03-24
Relativistic electronic structure theory.
847-860
2002
23
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.10059
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#NakajimaYH02
2003-05-08
Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M+2 to give M2+4 (M = S, Se).
218-226
2000
21
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<218::AID-JCC5>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#JenkinsJKPS00
2003-05-08
Theoretical modeling of the heme group with a hybrid QM/MM method.
282-294
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<282::AID-JCC4>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#MarechalBMLMP00
2005-11-02
Ab initio study of the reaction of CHO+ with H2O and NH3.
1432-1443
1999
20
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/(SICI)1096-987X(199910)20:13<1432::AID-JCC10>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LopezRMS99
2003-05-09
A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides.
221-239
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<221::AID-JCC7>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#PavelitesGBM97
2003-05-09
Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene.
905-909
1996
17
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199605)17:7<905::AID-JCC13>3.0.CO;2-9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LopezSSS96
2003-05-13
Energy minimization of mixed argon-xenon microclusters using a genetic algorithm.
1096-1111
1997
18
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199706)18:8<1096::AID-JCC13>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Pullan97
2003-05-09
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
1170-1179
1995
16
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#MaserasM95
2003-05-08
Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 .
626-655
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<626::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#JakliPFCSC00
2003-04-03
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions.
1112-1131
1996
17
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1112::AID-JCC4>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ChipotKP96
2003-05-08
Natural resonance theory. I. General formalism.
411-413
2000
21
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(20000415)21:5<411::AID-JCC7>3.0.CO;2-4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#FeldgusLGW00
2003-03-27
Molecular dynamics simulation of O3 photolysis by ultraviolet light in solid argon.
623-628
1999
20
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19990430)20:6<623::AID-JCC8>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#NingQ99
2003-04-03
Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation.
1481-1495
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GreshG96
2004-02-20
Hybrid Monte Carlo: An Efficient Algorithm for Condensed Matter Simulation.
838-846
1994
15
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#ClampBSB94
2003-05-08
Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods.
51-64
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<51::AID-JCC6>3.0.CO;2-6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#LinnolahtiHP01
2004-09-07
Publisher's note: Sir John A. Pople, 1925-2004.
1108
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20049
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#X04
2003-05-08
Effect of ligand volume correction on PMF scoring.
418-425
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<418::AID-JCC1012>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Muegge01
2003-03-31
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan.
489-500
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<489::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#RauhutJP97
2003-05-08
Modal dynamics of proteins in water.
1274-1282
2000
21
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1274::AID-JCC6>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ElezgarayS00
2003-03-26
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.
1241-1254
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RauhutPW98
2003-03-31
Numerical comparisons of three recently proposed algorithms in the protein folding problem.
920-933
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<920::AID-JCC5>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#HansmannO97
2003-05-08
Local deformations of polymers with nonplanar rigid main-chain internal coordinates.
1132-1144
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1132::AID-JCC2>3.0.CO;2-5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Dinner00
2003-04-03
Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials?
367-383
1996
17
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199602)17:3<367::AID-JCC11>3.0.CO;2-H
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#FranclCCG96
2003-04-03
Determination of the stereochemistry of natural products from nuclear magnetic resonance data by constrained molecular dynamics.
409-417
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<409::AID-JCC3>3.0.CO;2-Y
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#FalkSW96
2003-03-31
Importance of Madelung potential in quantum chemical modeling of ionic surfaces.
617-628
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<617::AID-JCC3>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#PacchioniFMI97
2003-03-31
Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm.
1320-1326
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1320::AID-JCC6>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KinoshitaOH97
2003-03-26
Calculation of solvation free energy using RISM theory for peptide in salt solution.
1724-1735
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1724::AID-JCC5>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#KinoshitaOH98
2005-04-21
Harmonic Analysis of Large Systems. III. Comparison with Molecular Dynamics.
1554-1568
1995
16
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#JanezicVK95
2003-03-31
Algorithms for exact counting of energy levels of spectroscopic transitions at different temperatures.
1312-1319
1997
18
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19970730)18:10<1312::AID-JCC5>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BergerK97
2003-05-09
Transition Structure Modeling by Intersecting Potetntial Energy Surfaces.
1199-1216
1994
15
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Jensen94
2003-03-27
Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes.
845-856
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<845::AID-JCC9>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#Garcia-CruzRAV99
2003-05-08
Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
241-254
2001
22
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KristyanC01
2003-03-26
Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields.
769-780
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<769::AID-JCC7>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ReddyEAVMS98
2003-05-09
On the FUnctional Representation of Bond Energy Functions.
919-924
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#DinurH94
2003-05-09
Geomerty-Dependent Atomic Charges: Methodology and Application to Alkanes, Aldehydes, Ketones, and Amides.
154-170
1995
16
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#DinurH95
2003-03-31
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches.
934-954
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<934::AID-JCC6>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#MestresRM97
2003-05-08
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.
1887-1895
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1139
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#WangFHP01
2003-05-09
A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine.
1378-1393
1995
16
Journal of Computational Chemistry
11
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#LeachK95
2004-02-17
A Ring-Bracing Approach to Computer-Assisted Ligand Design.
233-240
1994
15
Journal of Computational Chemistry
2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#LeachL94
2003-03-24
pKa, MM, and QM studies of mechanisms of -lactamases and penicillin-binding proteins: Acylation step.
1559-1576
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10129
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MassovaK02
2003-05-08
Parallelization of multireference perturbation calculations with GAMESS.
1243-1251
2001
22
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.1081
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#UmedaKNS01
2004-12-07
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods.
1758-1776
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1758::AID-JCC8>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PomelliT98
2003-05-09
Nonlocal Density Functional Calculation of Gas Phase Heats of Formation.
654-658
1995
16
Journal of Computational Chemistry
5
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HabibollahzadehGCMP95
2003-03-24
Variational treatment of the vibrational Hamiltonian for NH3 and H2NO.
541-547
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10033
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#MarsalR02
2003-03-31
Limitations of density functional theory in application to degenerate states.
260-267
1997
18
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19970130)18:2<260::AID-JCC10>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#Bersuker97
2003-03-24
Theoretical study on the mechanism of the 1CHCl + NO reaction.
625-649
2002
23
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10057
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#LiuDTFS02
2004-09-28
Nonempirical analysis of nature of catalytic effects in ribonuclease A active site.
432-445
2000
21
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(20000430)21:6<432::AID-JCC3>3.0.CO;2-7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#KdzierskiSK00
2003-03-31
Molecular dynamics for very large systems on massively parallel computers: The MPSim program.
501-521
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LimBIMVDTG97
2003-03-31
Solvation effects in SINDO1: Application to organic molecules.
1-8
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<1::AID-JCC1>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#KolleJ97
2003-05-08
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations.
1995-2009
2001
22
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.1148
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#YanagisawaTH01
2003-03-26
Evaluation of density functional theory in the bond rupture of octane.
154-167
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<154::AID-JCC8>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#GoldsteinHT98
2003-05-08
Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation.
1732-1749
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1128
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#JongejanJH01
2003-05-08
Software news and updates.
665-672
2001
22
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.1035
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#DijkstraL01
2003-03-27
Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method.
207-216
1999
20
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19990130)20:2<207::AID-JCC3>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RaymondW99
2004-12-14
Accurate estimation of correlation energies using locally dense basis sets.
1431-1443
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1431::AID-JCC4>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#ChesnutB96
2003-03-31
Resonance revisited: A consideration of the calculation of cyclic conjugation energies.
584-593
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<584::AID-JCC11>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ChesnutD97
2003-03-24
Computation of the physio-chemical properties and data mining of large molecular collections.
172-183
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.1164
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ChengDDELM02
2004-09-28
NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study.
126-138
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<126::AID-JCC12>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#SulzbachVSGSS97
2003-05-08
A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data.
849-873
1997
18
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199705)18:7<849::AID-JCC1>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#LiwoOPWRS97
2003-03-26
Theoretical study of 1, 3-dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenes.
1795-1804
1998
19
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/(SICI)1096-987X(199812)19:16<1795::AID-JCC1>3.0.CO;2-G
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#MagnusonP98
2003-05-09
Comparison of Potential-Derived Charge and Atomic Multipole Models in Calculating Electrostatic Potentials and Energies of Some Muleic Acid Bases and Pairs.
777-790
1995
16
Journal of Computational Chemistry
6
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#RitchieC95
2003-03-27
Fast computation, rotation, and comparison of low resolution spherical harmonic molecular surfaces.
383-395
1999
20
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199903)20:4<383::AID-JCC1>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#RitchieK99
2003-03-27
Investigating charge transport in molecular switches with neural networks.
1060-1066
1999
20
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19990730)20:10<1060::AID-JCC8>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AcioliS99
2003-03-31
Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn - Sham equation using several density functionals.
775-795
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ScheinerBA97
2003-05-08
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers.
1646-1654
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1120
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ChandrasekharSJ01
2006-01-25
Superposition of molecules: Electron density fitting by application of fourier transforms.
638-645
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<638::AID-JCC5>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#NissinkVKMK97
2004-02-26
Quantum bits with polyacetylene.
870-873
2002
23
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.10073
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#SilvaS02
2003-08-26
<sub>2</sub><sub>3</sub>.
465-477
1995
16
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#BickelhauptSS95
2003-03-31
Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials.
478-488
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<478::AID-JCC3>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WilsonAWSS97
2003-03-24
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
1601-1622
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10162
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#RepaskyCJ02a
2003-05-08
Repeated-annealing sampling combined with multicanonical algorithm for conformational sampling of bio-molecules.
1098-1106
2001
22
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.1069
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#KamiyaH01
2003-05-09
MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules.
424-432
1994
15
Journal of Computational Chemistry
4
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Grimme94
2003-03-26
Method of calculating band shape for molecular electronic spectra.
781-796
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<781::AID-JCC8>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PearlZBM98
2003-04-03
Bonding contribution to restricted internal rotations in saccharides.
1371-1384
1996
17
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199608)17:11<1371::AID-JCC10>3.0.CO;2-Q
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#LlanoM96
2003-05-09
<sub>2</sub><sub>3</sub><sub>2</sub><sub>3</sub>, and Related Liquids.
1027-1038
1995
16
Journal of Computational Chemistry
8
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Magnusson95
2003-05-08
SHAKE, rattle, and roll: Efficient constraint algorithms for linked rigid bodies.
157
2000
21
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(20000130)21:2<157::AID-JCC7>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#ForesterS00
2003-03-26
SHAKE, rattle, and roll: Efficient constraint algorithms for linked rigid bodies.
102-111
1998
19
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19980115)19:1<102::AID-JCC9>3.0.CO;2-T
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#ForesterS98
2003-03-24
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
517-529
2002
23
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10045
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#GallicchioZL02
2003-03-24
Pattern recognition strategies for molecular surfaces. II. Surface complementarity.
1188-1197
2002
23
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.10087
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ExnerKB02a
2003-05-08
Gibbs energy minimization in gas + liquid + solid systems.
247-256
2000
21
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(200003)21:4<247::AID-JCC1>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#EbelGSG00
2003-03-24
Stable conformations of 12-crown-O3N and its Li+ complex in aqueous solution.
1226-1235
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10110
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#HoriDOOT02
2003-05-08
Ab initio molecular orbital study on the structures and energetics of CH3OH(H2O)n and CH3SH(H2O)n in the gas phase.
125-131
2001
22
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/1096-987X(20010115)22:1<125::AID-JCC12>3.0.CO;2-0
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Masamura01a
2003-03-27
Ab initio molecular orbital study on structures and energetics of CH3O-(H2O)n and CH3S-(H2O)n in gas phase.
1138-1144
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1138::AID-JCC4>3.0.CO;2-D
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#MasamuraI99
2003-05-08
EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases.
1750-1771
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1129
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#PangPXP01
2003-05-08
A method to calculate the weights of nbo electronic structures from Moffitt's theorem.
306-315
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<306::AID-JCC1003>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Karafiloglou01
2003-05-08
A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes.
692-703
2000
21
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(200006)21:8<692::AID-JCC8>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#LamprechtL00
2003-03-24
Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation.
1532-1543
2002
23
Journal of Computational Chemistry
16
http://dx.doi.org/10.1002/jcc.10099
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#ChaumontW02
2005-03-01
A Force Field for Monosaccharides and (1->4) Linked Polysaccharides.
1019-1040
1994
15
Journal of Computational Chemistry
9
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GlennonZGSM94
2003-05-08
Precise and efficient Ewald summation for periodic fast multipole method.
1075-1087
2000
21
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/1096-987X(200009)21:12<1075::AID-JCC4>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#Amisaki00
2003-03-26
Sampling potential energy surface of glycyl glycine peptide: Comparison of Metropolis Monte Carlo and stochastic dynamics.
1294-1299
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1294::AID-JCC9>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#SenderowitzS98
2003-03-24
Role of bifurcation in the bond shifting of cyclooctatetraene.
732-736
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10013
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#CastanoPFL02
2003-05-08
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
387-406
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#AngladaBBC01
2003-03-27
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I.
1112-1129
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#AngladaBBC99
2003-03-26
Geometry optimization of molecular structures in solution by the polarizable continuum model.
404-417
1998
19
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BaroneCT98
2003-03-27
United atom force field for phospholipid membranes: Constant pressure molecular dynamics simulation of dipalmitoylphosphatidicholine/water system.
531-545
1999
20
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19990415)20:5<531::AID-JCC5>3.0.CO;2-3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#SmondyrevB99
2003-05-08
NMR 3J(C1, H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects.
1615-1621
2001
22
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/jcc.1117
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BaronePC01
2003-03-31
Extension of SCF and DFT versions of chemical Hamiltonian approach to N interacting subsystems and an algorithm for their efficient implementation.
694-701
1997
18
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/(SICI)1096-987X(19970415)18:5<694::AID-JCC9>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#PaizsS97
2003-03-26
Comparative study of BSSE correction methods at DFT and MP2 levels of theory.
575-584
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<575::AID-JCC1>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PaizsS98
2003-03-26
Interactions between chlorinated dioxins and a positively charged molecular probe: New molecular interaction potential.
673-684
1998
19
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19980430)19:6<673::AID-JCC8>3.0.CO;2-O
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#RabinowitzLG98
2003-05-08
Definitive heat of formation of methylenimine, CH2NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory .
1297-1305
2001
22
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.1087
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#OliveiraMSL01
2003-03-24
A comparison of predicted and experimental vibrational spectra in some small fluorocarbons.
1220-1225
2002
23
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.10115
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#JiangARM02
2003-05-08
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine.
1817-1829
2001
22
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/jcc.1133
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#Abrahao-JuniorNG01
2003-05-09
An Improved Molecular Modeling Method for the Prediction of Enantioselectivity.
914-922
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Aerts95
2003-03-27
Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems.
786-798
1999
20
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<786::AID-JCC5>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#FeenstraHB99
2003-03-31
A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent.
569-583
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<569::AID-JCC10>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#VorobjevS97
2003-05-09
Force Field Parameters for Sulfates and Sulfamates Based on Ab Initio Calculations: Extensions of AMBER and CHARMm Fields.
56-79
1995
16
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#HuigeA95
2003-03-26
Parallel pseudospectral electronic structure: II. Localized Møller-Plesset calculations.
1030-1038
1998
19
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/(SICI)1096-987X(19980715)19:9<1030::AID-JCC4>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BeachyCFM98
2003-05-08
Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.
1176-1186
2000
21
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/1096-987X(200010)21:13<1176::AID-JCC6>3.0.CO;2-E
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc21.html#PernpointnerVJB00
2003-05-09
Free Energy Derivatives: A New Method for Probing the Convergence Problem in Free Energy Calculations.
105-123
1994
15
Journal of Computational Chemistry
1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#Pearlman94
2003-04-03
Peptide docking using dynamic programming.
418-428
1996
17
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199603)17:4<418::AID-JCC4>3.0.CO;2-X
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#GulukotaVD96
2003-03-26
Free energy calculations in globular proteins: Methods to reduce errors.
1229-1240
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1229::AID-JCC3>3.0.CO;2-M
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#NolaB98
2003-05-09
A Rapid and Efficient Algorithm for Packing Polypeptide Chains by Energy Minimization.
1403-1413
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#GibsonS94
2003-07-10
Energy minimization of rigid-geometry polypeptides with exactly closed disulfide loops.
403-415
1997
18
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/(SICI)1096-987X(199702)18:3<403::AID-JCC10>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#GibsonS97
2003-03-24
Is there a unique melting temperature for two-state proteins?.
161-165
2002
23
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10005
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#KlimovT02
2003-03-31
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.
744-756
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#BeckCG97
2003-03-31
Toward a global maximization of the molecular similarity function: Superposition of two molecules.
826-846
1997
18
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ConstansAC97
2003-05-08
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique.
888-900
2001
22
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.1052
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#ChaeOS01
2003-05-08
Methods for refining interactively established models of ribosomal RNA towards a physico-chemically plausible structure.
407-417
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<407::AID-JCC1011>3.0.CO;2-A
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#SommerB01
2003-05-09
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.
1064-1073
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#BeckRC94
2003-05-09
Ab Initio and Molecular Mechanics /MM2 and MM3) Calculations of Nonconjugated Positively Charged Nitrogen-Containg Compounds.
1250-1260
1995
16
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#McGaugheySB95
2003-04-03
Ab initio and molecular mechanics (MM2 and MM3) calculations of positively charged conjugated nitrogen-containing compounds.
1395-1405
1996
17
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/(SICI)1096-987X(199609)17:12<1395::AID-JCC2>3.0.CO;2-F
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#McGaugheySB96
2003-03-31
Comparison of different ab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds.
108-114
1997
18
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/(SICI)1096-987X(19970115)18:1<108::AID-JCC10>3.0.CO;2-I
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#WibergO97
2003-03-26
Principal coordinate maps of molecular potential energy surfaces.
1255-1267
1998
19
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199808)19:11<1255::AID-JCC5>3.0.CO;2-J
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Becker98
2003-03-24
Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics.
746-754
2002
23
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10081
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc23.html#BultinckAHMT02
2003-03-28
Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field.
754-768
1998
19
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/(SICI)1096-987X(199805)19:7<754::AID-JCC6>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#PalmoK98
2003-03-26
Meshed tert-butyl gears on a quasirigid backbone.
1786-1794
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1786::AID-JCC10>3.0.CO;2-B
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BelostotskiiH98
2003-03-26
Calculation of clustered eigenvalues of large matrices using variance minimization method.
1777-1785
1998
19
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1777::AID-JCC9>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#BesaluB98
2004-12-07
A Comarative Study of Effective Core Potential and Full-Electron Calculations in Mo Compounds. I. An ANalysis of Topological Properties of Bond Charge Distribution.
313-321
1994
15
Journal of Computational Chemistry
3
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SierraaltaR94
2003-04-03
Quality of correlating functions generated from commonly used basis sets.
1276-1286
1996
17
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/(SICI)1096-987X(19960730)17:10<1276::AID-JCC8>3.0.CO;2-L
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc17.html#KomatsuNST96
2003-05-08
Dielectric relaxation in proteins: a continuum electrostatics model incorporating dielectric heterogeneity of the protein and time-dependent charges.
290-305
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<290::AID-JCC1002>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#HofingerS01
2003-03-27
Application of combined Monte Carlo and molecular dynamics method to simulation of dipalmitoyl phosphatidylcholine lipid bilayer.
1153-1164
1999
20
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/(SICI)1096-987X(199908)20:11<1153::AID-JCC6>3.0.CO;2-K
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#ChiuCJSS99
2003-03-26
Organometallic chemistry of fullerenes: 2- and 5-()complexes.
139-143
1998
19
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/(SICI)1096-987X(19980130)19:2<139::AID-JCC6>3.0.CO;2-V
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc19.html#Haddon98
2003-03-27
Statistical analysis of computational docking of large compound data bases to distinct protein binding sites.
1634-1643
1999
20
Journal of Computational Chemistry
15
http://dx.doi.org/10.1002/(SICI)1096-987X(19991130)20:15<1634::AID-JCC4>3.0.CO;2-1
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#GoddenSB99
2003-05-08
Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations.
445-456
2001
22
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/1096-987X(200103)22:4<445::AID-JCC1015>3.0.CO;2-P
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#NaidooK01
2003-05-09
<sup>2+</sup>Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations.
856-882
1995
16
Journal of Computational Chemistry
7
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc16.html#Gresh95
2004-09-28
Empirical force field and ab initio calculations on allyl cations.
533-551
1997
18
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/(SICI)1096-987X(199703)18:4<533::AID-JCC7>3.0.CO;2-U
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc18.html#ReindlCS97a
2003-05-08
Finding the needle in a haystack: educing native folds from ambiguous ab initio protein structure predictions.
339-353
2001
22
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/1096-987X(200102)22:3<339::AID-JCC1006>3.0.CO;2-R
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc22.html#BetancourtS01
2003-03-27
Topological analysis of electron density in depleted homopolar chemical bonds.
1517-1526
1999
20
Journal of Computational Chemistry
14
http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1517::AID-JCC4>3.0.CO;2-#
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc20.html#LlusarBANS99
2003-05-09
Heats of Formation of Organic Molecules Calculated from AB Initio Theory and a Group Equivalent Scheme: Alkenes.
1437-1445
1994
15
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SchmitzC94
2003-05-09
A Computaional Study of Azine, Azoethene, and Diimine Linkages.
1163-1175
1994
15
Journal of Computational Chemistry
10
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc15.html#SchmitzE94
2004-09-07
Classical force field parameters for the heme prosthetic group of cytochrome c.
1613-1622
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20079
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#AutenriethTBL04
2004-09-07
Electrostatic potentials and fields from density expansions of deformed atoms in molecules.
1347-1354
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20061
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#RicoLER04
2004-09-07
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
1322-1332
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20059
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Udier-BlagoviTPJ04
2005-03-14
Improving the accuracy of the spatial discretization in finite-difference electrochemical kinetic simulations, by means of the extended Numerov method.
1075-1083
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20037
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Bieniasz04
2004-09-07
Car-Parrinello simulations with a real space method.
799-812
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20008
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Schmid04
2004-09-07
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.
1-16
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10355
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PatelB04
2005-11-02
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
308
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10415
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PiquemalWFDGG04
2004-09-07
Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions.
1333-1341
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20062
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ImprotaB04
2004-09-07
Geometry optimization in density functional methods.
1109-1116
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20034
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#RevelesK04
2004-09-07
Models for the treatment of crystalline solids and surfaces.
1551-1567
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20080
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#JugB04
2004-09-07
Solvent effects on glycine II. Water-assisted tautomerization.
690-703
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10422
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BaltaA04
2004-09-07
DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds.
51-60
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10339
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FukayaO04
2004-09-07
Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson-Boltzmann models.
1623-1629
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20089
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WagonerB04
2004-09-07
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation.
994-1003
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20027
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PutzRS04
2004-09-07
Partial rigid-body dynamics in NPT, NPAT and NPT ensembles for proteins and membranes.
529-541
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10402
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Ikeguchi04
2004-09-07
Molecular dynamics implementation in MSINDO: Study of silicon clusters.
1255-1263
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20005
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#NairBJ04
2004-09-07
Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers.
40-50
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10366
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ClaesFD04
2004-09-07
A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands.
1385-1399
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.10410
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#JungFG04
2004-09-07
Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation.
160-168
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10312
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GreshS04
2004-09-07
Intramolecular CHCcarbene hydrogen bonds and competing interactions in monoprotonated tripodal carbenes.
649-659
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.20004
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HowardA04
2006-01-24
Charge optimization of the interface between protein kinases and their ligands.
1416-1429
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20067
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#SimsWM04
2005-03-14
A fourth-order accurate, Numerov-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometry.
1515-1521
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20075
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Bieniasz04a
2004-09-07
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
179-188
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10380
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#NakataBTN04
2004-09-07
Analytical method for the representation of atoms-in-molecules densities.
1355-1363
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20064
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#RicoLREL04
2004-09-07
Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield.
16-27
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10314
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Adcock04
2004-09-07
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).
872-880
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20018
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FedorovOKGK04
2004-09-07
Ligand-protein docking using a quantum stochastic tunneling optimization method.
858-864
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20022
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ManceraKT04
2004-09-07
Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal Alchemical path, and practical solutions.
985-993
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20025
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Blondel04
2004-09-07
Nature of bonding in the sulfuryl group.
734-738
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.20003
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ChesnutQ04
2004-09-07
SVMtm: Support vector machines to predict transmembrane segments.
632-636
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10411
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#YuanMT04
2004-09-07
UCSF Chimera - A visualization system for exploratory research and analysis.
1605-1612
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20084
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PettersenGHCGMF04
2005-06-21
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
1504-1514
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20077
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PatelMB04
2004-09-07
Performance of the Harris functional for extended basis sets at the Hartree-Fock and density functional levels.
637-648
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10406
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Cullen04
2004-09-07
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities.
907-920
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20014
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZhaoXLXS04
2005-06-21
Empirical force fields for biological macromolecules: Overview and issues.
1584-1604
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20082
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Mackerell04
2004-09-07
Cluster distance geometry of polypeptide chains.
1305-1312
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20056
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Crippen04
2004-09-07
A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters.
660-668
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10418
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Al-MatarR04
2005-06-21
Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
1400-1415
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20065
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MackerellFB04
2004-09-07
A finite B-spline basis set for accurate diatomic molecule calculations.
368-374
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10390
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ArtemyevLKH04
2005-06-22
A method to obtain a near-minimal-volume molecular simulation of a macromolecule, using periodic boundary conditions and rotational constraints.
1037-1046
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20050
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BekkerBW04
2004-09-07
Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *) excitation of s-tetrazine in its hydrated clusters and dilute solutions.
1487-1495
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20074
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#XieZ04
2005-12-06
Even-tempered slater-type orbitals revisited: From hydrogen to krypton.
1030-1036
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20030
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ChongLGB04
2004-09-07
Conformational energies for 2-substituted butanes.
1127-1132
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20036
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WibergW04
2004-09-07
First-principles pair potentials across the metal-ceramic interface.
968-973
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20024
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HanZX04
2004-09-07
Stochastic search for isomers on a quantum mechanical surface.
621-626
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10407
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Saunders04
2004-09-07
Computational study of conformational preferences of thioamide-containing azaglycine peptides.
169-178
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10364
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LeeKJKKCY04
2004-09-07
Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model.
1522-1531
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20073
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HudakyHP04
2004-09-07
New 2D graphical representation of DNA sequences.
1364-1368
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20060
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiaoW04
2004-09-07
A semi-implicit solvent model for the simulation of peptides and proteins.
1015-1029
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20031
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BasdevantBH04
2004-09-07
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
138-150
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10356
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Tubert-BrohmanGRJ04
2004-09-07
Numerical examination of performance of some exchange-correlation functionals for molecules containing heavy elements.
669-677
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10421
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WangL04
2004-09-07
Are the solvent effects critical in the modeling of polyoxoanions?
1542-1549
2004
25
Journal of Computational Chemistry
12
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LopezFRPKP04
http://dx.doi.org/10.1002/jcc.20083
2004-09-07
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
309
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.20009
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#NakataBTN04a
2004-09-07
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.
439-446
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10396
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FraderaS04
2004-09-07
Modified Gaussian-2 level investigation of the identity ion-pair SN2 reactions of lithium halide and methyl halide with inversion and retention mechanisms.
461-471
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10394
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#RenC04
2004-09-07
On the flexibility of -peptides.
285-307
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10357
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BekeCP04
2004-09-07
Calculation of affinities of peptides for proteins.
393-411
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10387
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#DonniniJ04
2004-09-07
Improved model core potentials for the second- and third-row transition metals.
1206-1213
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20044
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LovalloK04
2004-09-07
Automated docking of highly flexible ligands by genetic algorithms: A critical assessment.
412-422
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10384
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CecchiniKMC04
2004-09-07
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules.
153-159
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10258
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GironesC04
2004-09-07
Simple algorithm for isothermal-isobaric molecular dynamics.
749-761
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.20001
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Stern04
2004-09-07
Multicut-HDMR with an application to an ionospheric model.
1149-1156
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20040
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiSHR04
2004-09-07
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates.
227-237
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10375
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PereiraFR04
2004-09-07
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods.
28-40
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10369
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LuKW04
2004-09-07
Improvement of parallelization performance of GAMESS: Global sum and (semi-)direct integral calculation in multireference perturbation calculation.
1175-1183
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20042
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#UmedaKN04
2004-09-07
Stability issues of covalently and noncovalently bonded peptide subunits.
1084-1100
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20028
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PerczelHFC04
2004-09-07
Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: Comparison of semiempirical, ab initio, and density functional results.
123-138
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10344
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LinnantoK04
2004-09-07
Development and testing of a general amber force field.
1157-1174
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20035
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WangWCKC04
2004-09-07
New reaction simulator LUMMOX and its application for prediction of catalytic activities.
106-111
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10366
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MotokiS04
2004-09-07
Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials.
112-122
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10372
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PreussSSFB04
2004-09-07
ATP-dependent active transport simulations based on a phosphatase-channel-kinase membrane structure.
1264-1276
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20051
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FiatyCPCM04
2004-09-07
Diffusion-collision model algorithms for protein folding kinetics.
1101-1107
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20032
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#VasilkoskiW04
2004-09-07
Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation.
1576-1583
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20085
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#KritayakornupongPR04
2005-11-02
Study of proton adsorption at heterogeneous oxide/electrolyte interface. Prediction of the surface potential using Monte Carlo simulations and 1-pK approach.
704-711
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10419
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZarzyckiCS04
2004-11-12
New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model.
375-385
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10381
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FredianiCPTR04
2005-10-05
Fluctuation analysis and accuracy of a large-scale in silico screen.
1568-1575
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20081
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MerlitzHW04
2004-09-07
Retardation of setting of plaster of Paris by organic acids: Understanding the mechanism through molecular modeling.
1438-1448
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20070
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HillP04
2005-12-02
Development of the force field parameters for phosphoimidazole and phosphohistidine.
1313-1321
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20055
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#KosinskyVLVSAE04
2004-09-07
Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network.
779-789
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.10361
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#KeilEB04
2004-09-07
Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3.
447-459
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10395
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#UrataTTMUS04
2004-09-07
Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ.
1342-1346
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20058
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Wiberg04
2004-09-07
Theoretical study on the mechanism of the 1CHCl + NO2 reactions.
1184-1190
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20043
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZhangLLS04
2004-09-07
Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument.
739-748
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.20002
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Ishida04
2004-09-07
A multilayered approach to approximating solute polarization.
627-631
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10408
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MaurerR04
2004-09-07
Sampling protein conformations and pathways.
1133-1148
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20041
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LeiZKT04
2004-09-07
Development and evaluation of a generic evolutionary method for protein-ligand docking.
843-857
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20013
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Yang04
2004-09-07
TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach.
768-778
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.20007
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ShuklaL04
2004-09-07
Enthalpies of formation from B3LYP calculations.
725-733
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10398
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WingetC04
2004-09-07
A precise boundary element method for macromolecular transport properties.
1191-1205
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20045
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Aragon04
2004-09-07
Reaction pathways and projection operators: Application to string methods.
1277-1285
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20053
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Quapp04
2004-09-07
Application of ab initio theory to QSAR study of 1, 4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures.
1495-1503
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20066
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HemmateenejadSMT04
2004-09-07
Modification of the Wiener index 4.
881-887
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20016
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#YangWH04
2004-09-07
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
238-250
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10379
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GohlkeC04
2004-09-07
Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules.
1647-1655
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20087
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MicheliniRAS04
2004-09-07
Efficient solution technique for solving the Poisson-Boltzmann equation.
1068-1074
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20039
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Sayyed-AhmadTO04
2004-09-07
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine.
1286-1294
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20054
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PereiraFR04a
2004-09-07
Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains.
61-71
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10316
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#McQuaidSR04
2004-09-07
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
888-897
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20019
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PascaleZGCOD04
2004-09-07
Systematic quantum chemical study of DNA-base tautomers.
83-99
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10365
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PiacenzaG04
2004-09-07
SPICKER: A clustering approach to identify near-native protein folds.
865-871
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20011
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZhangS04
2004-09-07
Hybrid boundary element and finite difference method for solving the nonlinear Poisson-Boltzmann equation.
935-955
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20000
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BoschitschF04
2004-09-07
Density functional investigation of reaction of borohydride cation BH2+ with propylene.
258-264
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10229
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#QuZLZZ04
2004-09-07
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
823-834
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20012
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GreshKTS04
2004-09-07
A computational study of the role of hydrogen bonds in SN1 and E1 reactions.
598-608
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10412
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#YamabeT04
2004-09-07
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.
1474-1486
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20071
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HeinzH04
2004-09-07
Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH CH2CN + H2O.
251-257
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10194
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiW04
2004-09-07
Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations of triazines in water.
813-822
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20017
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZengX04
2004-09-07
Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study.
1234-1241
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20052
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#MunozGI04
2004-09-07
An evaluation of the radial part of numerical integration commonly used in DFT.
1378-1384
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20063
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#El-SherbinyP04
2004-09-07
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures.
265-284
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10378
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#FeigOLICB04
2006-10-25
Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density.
1117-1126
2004
25
Journal of Computational Chemistry
9
http://dx.doi.org/10.1002/jcc.20033
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BecueM04
2004-09-07
Optimization and dynamics of protein-protein complexes using B-splines.
1630-1646
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20088
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GillilanL04
2004-09-07
Vibrational center-ligand couplings in transition metal complexes.
587-597
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10376
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#NeugebauerR04
2004-12-07
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6.
1656-1676
2004
25
Journal of Computational Chemistry
13
http://dx.doi.org/10.1002/jcc.20090
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#OostenbrinkVMG04
2004-09-07
Krylov subspace accelerated inexact Newton method for linear and nonlinear equations.
328-334
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10108
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Harrison04
2004-09-07
A kinematic view of loop closure.
510-528
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10416
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CoutsiasSJD04
2004-09-07
An AM1 semiempirical study of host-guest complexation in hemicarcerand complexes.
542-557
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10404
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiddellMMW04
2004-09-07
Hydrogen bonding, solvation, and hydrolysis of cisplatin: A theoretical study.
1060-1067
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20038
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Robertazzibsc04
2004-09-07
Accurate description of van der Waals complexes by density functional theory including empirical corrections.
1463-1473
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20078
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Grimme04
2004-09-07
Neural network-based prediction of transmembrane -strand segments in outer membrane proteins.
762-767
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10386
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GromihaAS04
2004-09-07
Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model.
1369-1377
2004
25
Journal of Computational Chemistry
11
http://dx.doi.org/10.1002/jcc.20068
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ChuevF04
2004-09-07
Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441.
311-321
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10389
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PelmenschikovCS04
2004-11-03
Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer - Erratum.
151
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10401
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BalataA04
2004-09-07
A tessellationless integration grid for the polarizable continuum model reaction field.
1532-1541
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20076
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Pomelli04
2004-09-07
Theoretical model of internal rotation in monosubstituted derivatives of furfural.
429-438
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10393
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Crespo-OteroMRPG04
2004-09-07
Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties.
678-689
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10417
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#PatraK04
2004-09-07
Conformational fluctuations and electronic properties in myoglobin.
974-984
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20029
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#AschiZSBNPA04
2006-01-24
Importance of solvent accessibility and contact surfaces in modeling side-chain conformations in proteins.
712-724
2004
25
Journal of Computational Chemistry
5
http://dx.doi.org/10.1002/jcc.10420
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#EyalNMES04
2004-09-07
An algorithm for computing nucleic acid base-pairing probabilities including pseudoknots.
1295-1304
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20057
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#DirksP04
2004-09-07
A theoretical study of structures and electron affinities of radical anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine base pairs.
1047-1059
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20020
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#KumarKMS04
2004-09-07
QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42-] complex.
386-392
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10383
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#InfanteV04
2004-09-07
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning.
921-934
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20023
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#VolkovC04
2004-09-07
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
479-499
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10400
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GallicchioL04
2004-09-07
A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility.
472-478
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10382
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#SongWZS04
2004-09-07
Isomers of C20: An energy profile III.
322-327
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10391
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ChavezCB04
2004-09-07
Reduced basis set for the gold atom in cluster complexes.
899-906
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.10413
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#BaschR04
2004-09-07
Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift.
835-842
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20015
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiFZS04
2006-06-19
Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation.
309-459
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10414
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WangMW04
2004-09-07
A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O CH2O + CH3.
218-226
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10373
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ZhangZL04
2004-09-07
Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking.
609-619
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10392
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Totrov04
2004-09-07
Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reaction.
423-428
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10388
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ShengLLXS04a
2005-11-10
Binding affinity prediction with different force fields: Examination of the linear interaction energy method.
1242-1254
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20047
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#AlmlofBA04
2004-09-07
Characterization of dynamics and reactivities of solvated ions by ab initio simulations.
211-217
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10374
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#HoferTSR04
2004-09-07
Conformational search of peptides and proteins: Monte Carlo minimization with an adaptive bias method applied to the heptapeptide deltorphin.
565-572
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10399
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#OzkanM04
2004-09-07
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation.
1449-1462
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20072
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiJ04
2004-09-07
Efficient approximate all-atom solvent accessible surface area method parameterized for folded and denatured protein conformations.
1005-1014
2004
25
Journal of Computational Chemistry
8
http://dx.doi.org/10.1002/jcc.20026
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GuvenchB04
2004-11-16
A hydration study of (1->4) and (1->6) linked alpha-glucans by comparative 10 ns molecular dynamics simulations and 500-MHz NMR.
573-586
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10405
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CorzanaMPPTWE04
2004-09-07
Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minima.
790-798
2004
25
Journal of Computational Chemistry
6
http://dx.doi.org/10.1002/jcc.20006
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CurcoA04
2005-04-14
Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry.
99-105
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10371
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CasadesusMGLR04
2004-09-07
Fully quantum mechanical energy optimization for protein-ligand structure.
1431-1437
2004
25
Journal of Computational Chemistry
12
http://dx.doi.org/10.1002/jcc.20069
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#XiangZZ04
2004-09-07
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium.
500-509
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10377
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#LiF04
2004-09-07
Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl.
72-82
2004
25
Journal of Computational Chemistry
1
http://dx.doi.org/10.1002/jcc.10305
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#ShengLLXS04
2004-09-07
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
335-342
2004
25
Journal of Computational Chemistry
3
http://dx.doi.org/10.1002/jcc.10385
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Kolafa04
2004-09-07
Geometric algorithms for the conformational analysis of long protein loops.
956-967
2004
25
Journal of Computational Chemistry
7
http://dx.doi.org/10.1002/jcc.20021
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#CortesSRT04
2004-09-07
Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br).
558-564
2004
25
Journal of Computational Chemistry
4
http://dx.doi.org/10.1002/jcc.10403
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#WangLLS04
2004-09-07
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis.
189-210
2004
25
Journal of Computational Chemistry
2
http://dx.doi.org/10.1002/jcc.10351
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#GuerraHBB04
2004-09-07
Macrocyclic vs. dendrimeric effect. A DFT study.
1215-1226
2004
25
Journal of Computational Chemistry
10
http://dx.doi.org/10.1002/jcc.20046
http://www.informatik.uni-trier.de/~ley/db/journals/jcc/jcc25.html#Soto-CastroG04