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Top Articles

#TitleJournalYearCitations
1UCSF Chimera—A visualization system for exploratory research and analysisJournal of Computational Chemistry200438,977
2Semiempirical GGA-type density functional constructed with a long-range dispersion correctionJournal of Computational Chemistry200625,325
3Multiwfn: A multifunctional wavefunction analyzerJournal of Computational Chemistry201225,094
4AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry201024,363
5General atomic and molecular electronic structure systemJournal of Computational Chemistry199319,245
6AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry200917,995
7Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry201117,603
8Scalable molecular dynamics with NAMDJournal of Computational Chemistry200515,566
9Development and testing of a general amber force fieldJournal of Computational Chemistry200415,119
10GROMACS: Fast, flexible, and freeJournal of Computational Chemistry200514,484
11CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry198314,457
12LINCS: A linear constraint solver for molecular simulationsJournal of Computational Chemistry199714,036
13Chemistry with ADFJournal of Computational Chemistry20019,113
14Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy functionJournal of Computational Chemistry19989,070
15The Amber biomolecular simulation programsJournal of Computational Chemistry20058,052
16Optimization of parameters for semiempirical methods I. MethodJournal of Computational Chemistry19897,427
17CHARMM: The biomolecular simulation programJournal of Computational Chemistry20097,384
18Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation modelJournal of Computational Chemistry20036,968
19Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-FJournal of Computational Chemistry19836,520
20PACKMOL: A package for building initial configurations for molecular dynamics simulationsJournal of Computational Chemistry20096,404
21Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water modelsJournal of Computational Chemistry19926,315
22CHARMM‐GUI: A web‐based graphical user interface for CHARMMJournal of Computational Chemistry20086,001
23THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The methodJournal of Computational Chemistry19925,933
24CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fieldsJournal of Computational Chemistry20105,301
25cclib: A library for package‐independent computational chemistry algorithmsJournal of Computational Chemistry20085,022
26Accurate description of van der Waals complexes by density functional theory including empirical correctionsJournal of Computational Chemistry20044,497
27Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry19904,312
28Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry19964,242
29A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculationsJournal of Computational Chemistry20034,083
30How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?Journal of Computational Chemistry20003,780
31Optimization of parameters for semiempirical methods II. ApplicationsJournal of Computational Chemistry19893,771
32Macromodel?an integrated software system for modeling organic and bioorganic molecules using molecular mechanicsJournal of Computational Chemistry19903,745
33Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry19823,549
34A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6Journal of Computational Chemistry20043,390
35Improved grid-based algorithm for Bader charge allocationJournal of Computational Chemistry20073,349
36An all atom force field for simulations of proteins and nucleic acidsJournal of Computational Chemistry19863,310
37Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulationsJournal of Computational Chemistry20043,191
38An approach to computing electrostatic charges for moleculesJournal of Computational Chemistry19843,142
39Atomic charges derived from semiempirical methodsJournal of Computational Chemistry19903,053
40Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyondJournal of Computational Chemistry20083,050
41CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR dataJournal of Computational Chemistry20132,863
42Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationJournal of Computational Chemistry20022,773
43Validation of the general purpose tripos 5.2 force fieldJournal of Computational Chemistry19892,730
44Using redundant internal coordinates to optimize equilibrium geometries and transition statesJournal of Computational Chemistry19962,619
45MDAnalysis: A toolkit for the analysis of molecular dynamics simulationsJournal of Computational Chemistry20112,515
46Optimized Slater-type basis sets for the elements 1-118Journal of Computational Chemistry20032,423
47The role of databases in support of computational chemistry calculationsJournal of Computational Chemistry19962,308
48A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulationsJournal of Computational Chemistry19902,280
49(null)Journal of Computational Chemistry19962,232
50PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprintsJournal of Computational Chemistry20112,097