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Top Articles

#TitleJournalYearCitations
1UCSF Chimera?A visualization system for exploratory research and analysisJournal of Computational Chemistry200437,095
2Semiempirical GGA-type density functional constructed with a long-range dispersion correctionJournal of Computational Chemistry200624,222
3Multiwfn: A multifunctional wavefunction analyzerJournal of Computational Chemistry201221,818
4AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingJournal of Computational Chemistry201021,573
5General atomic and molecular electronic structure systemJournal of Computational Chemistry199319,020
6AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry200916,850
7Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry201115,980
8Scalable molecular dynamics with NAMDJournal of Computational Chemistry200515,208
9Development and testing of a general amber force fieldJournal of Computational Chemistry200414,342
10CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry198314,316
11GROMACS: Fast, flexible, and freeJournal of Computational Chemistry200513,676
12LINCS: A linear constraint solver for molecular simulationsJournal of Computational Chemistry199713,446
13Chemistry with ADFJournal of Computational Chemistry20018,854
14The Amber biomolecular simulation programsJournal of Computational Chemistry20057,742
15Optimization of parameters for semiempirical methods I. MethodJournal of Computational Chemistry19897,369
16CHARMM: The biomolecular simulation programJournal of Computational Chemistry20097,077
17Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation modelJournal of Computational Chemistry20036,758
18Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-FJournal of Computational Chemistry19836,294
19Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water modelsJournal of Computational Chemistry19926,106
20PACKMOL: A package for building initial configurations for molecular dynamics simulationsJournal of Computational Chemistry20095,831
21THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The methodJournal of Computational Chemistry19925,736
22CHARMM‐GUI: A web‐based graphical user interface for CHARMMJournal of Computational Chemistry20085,402
23cclib: A library for package‐independent computational chemistry algorithmsJournal of Computational Chemistry20084,766
24CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fieldsJournal of Computational Chemistry20104,718
25Accurate description of van der Waals complexes by density functional theory including empirical correctionsJournal of Computational Chemistry20044,372
26Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry19904,216
27A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculationsJournal of Computational Chemistry20034,028
28Optimization of parameters for semiempirical methods II. ApplicationsJournal of Computational Chemistry19893,741
29Macromodel?an integrated software system for modeling organic and bioorganic molecules using molecular mechanicsJournal of Computational Chemistry19903,727
30How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?Journal of Computational Chemistry20003,725
31Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry19823,470
32A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6Journal of Computational Chemistry20043,309
33An all atom force field for simulations of proteins and nucleic acidsJournal of Computational Chemistry19863,292
34Improved grid-based algorithm for Bader charge allocationJournal of Computational Chemistry20073,175
35Extending 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 Chemistry20043,145
36An approach to computing electrostatic charges for moleculesJournal of Computational Chemistry19843,071
37Atomic charges derived from semiempirical methodsJournal of Computational Chemistry19903,004
38Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyondJournal of Computational Chemistry20082,717
39Validation of the general purpose tripos 5.2 force fieldJournal of Computational Chemistry19892,695
40Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationJournal of Computational Chemistry20022,641
41CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR dataJournal of Computational Chemistry20132,613
42Using redundant internal coordinates to optimize equilibrium geometries and transition statesJournal of Computational Chemistry19962,592
43Optimized Slater-type basis sets for the elements 1-118Journal of Computational Chemistry20032,314
44The role of databases in support of computational chemistry calculationsJournal of Computational Chemistry19962,246
45A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulationsJournal of Computational Chemistry19902,230
46(null)Journal of Computational Chemistry19962,230
47MDAnalysis: A toolkit for the analysis of molecular dynamics simulationsJournal of Computational Chemistry20112,201
48PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprintsJournal of Computational Chemistry20111,978
496-31G* basis set for third-row atomsJournal of Computational Chemistry20011,891
50A semiempirical free energy force field with charge-based desolvationJournal of Computational Chemistry20071,854