2.2(top 20%)
impact factor
5.9K(top 5%)
papers
88.4K(top 5%)
citations
81(top 10%)
h-index
2.2(top 20%)
impact factor
6.4K
all documents
92.7K
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187(top 5%)
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Top Articles

#TitleJournalYearCitations
1GROMACS 3.0: a package for molecular simulation and trajectory analysisJournal of Molecular Modeling20016,085
2Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elementsJournal of Molecular Modeling20073,060
3Halogen bonding: the σ-holeJournal of Molecular Modeling20072,004
4Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parametersJournal of Molecular Modeling20131,508
5An overview of halogen bondingJournal of Molecular Modeling20071,284
6Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energiesJournal of Molecular Modeling2010985
7Expansion of the σ-hole conceptJournal of Molecular Modeling2009669
8AllerTOP v.2—a server for in silico prediction of allergensJournal of Molecular Modeling2014663
9COMPASS II: extended coverage for polymer and drug-like molecule databasesJournal of Molecular Modeling2016566
10σ-Holes, π-holes and electrostatically-driven interactionsJournal of Molecular Modeling2012545
11Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexesJournal of Molecular Modeling2007493
12σ-hole bonding: molecules containing group VI atomsJournal of Molecular Modeling2007475
13Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodineJournal of Molecular Modeling2011374
14σ-hole bonding between like atoms; a fallacy of atomic chargesJournal of Molecular Modeling2008368
15Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donorsJournal of Molecular Modeling2007342
16AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidineJournal of Molecular Modeling2006337
17Average local ionization energy: A reviewJournal of Molecular Modeling2010328
18SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand ComplexJournal of Molecular Modeling1998275
19Application of the PM6 method to modeling proteinsJournal of Molecular Modeling2009270
20Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elementsJournal of Molecular Modeling2004253
21Applications of natural orbitals for chemical valence in a description of bonding in conjugated moleculesJournal of Molecular Modeling2008253
22A possible crystal volume factor in the impact sensitivities of some energetic compoundsJournal of Molecular Modeling2010250
23LigBuilder: A Multi-Purpose Program for Structure-Based Drug DesignJournal of Molecular Modeling2000249
24Mathematical modeling and physical reality in noncovalent interactionsJournal of Molecular Modeling2015234
25Blue shifts vs red shifts in σ-hole bondingJournal of Molecular Modeling2008231
26Generation and evaluation of dimension-reduced amino acid parameter representations by artificial neural networksJournal of Molecular Modeling2001223
27Solvent accessible surface area approximations for rapid and accurate protein structure predictionJournal of Molecular Modeling2009222
28Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)Journal of Molecular Modeling2013219
29DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitorsJournal of Molecular Modeling2006208
30Binding site characteristics in structure-based virtual screening: evaluation of current docking toolsJournal of Molecular Modeling2003204
31Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bondsJournal of Molecular Modeling2013190
32New quantitative descriptors of amino acids based on multidimensional scaling of a large number of physical?chemical propertiesJournal of Molecular Modeling2001172
33Theoretical study on the structures and properties of mixtures of urea and choline chlorideJournal of Molecular Modeling2013172
34Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer TreatmentJournal of Molecular Modeling1999163
35A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cagesJournal of Molecular Modeling2012160
36The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulationJournal of Molecular Modeling2013160
37Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?Journal of Molecular Modeling2008159
38First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxideJournal of Molecular Modeling2011153
39Application of the PM6 method to modeling the solid stateJournal of Molecular Modeling2008148
40Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fieldsJournal of Molecular Modeling2011135
41WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexesJournal of Molecular Modeling2003130
42Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)Journal of Molecular Modeling2013129
43Sensitivity and the available free space per molecule in the unit cellJournal of Molecular Modeling2011127
44π-π stacking tackled with density functional theoryJournal of Molecular Modeling2007126
45van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactionsJournal of Molecular Modeling2020126
46Some Thoughts about Bond Energies, Bond Lengths, and Force ConstantsJournal of Molecular Modeling2000124
47Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volumeJournal of Molecular Modeling2015124
48A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactionsJournal of Molecular Modeling2014123
49Polarization-induced σ-holes and hydrogen bondingJournal of Molecular Modeling2012121
50Impact sensitivity and crystal lattice compressibility/free spaceJournal of Molecular Modeling2014121