# | Title | Journal | Year | Citations |
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1 | GROMACS 3.0: a package for molecular simulation and trajectory analysis | Journal of Molecular Modeling | 2001 | 6,085 |
2 | Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements | Journal of Molecular Modeling | 2007 | 3,060 |
3 | Halogen bonding: the σ-hole | Journal of Molecular Modeling | 2007 | 2,004 |
4 | Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters | Journal of Molecular Modeling | 2013 | 1,508 |
5 | An overview of halogen bonding | Journal of Molecular Modeling | 2007 | 1,284 |
6 | Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies | Journal of Molecular Modeling | 2010 | 985 |
7 | Expansion of the σ-hole concept | Journal of Molecular Modeling | 2009 | 669 |
8 | AllerTOP v.2—a server for in silico prediction of allergens | Journal of Molecular Modeling | 2014 | 663 |
9 | COMPASS II: extended coverage for polymer and drug-like molecule databases | Journal of Molecular Modeling | 2016 | 566 |
10 | σ-Holes, π-holes and electrostatically-driven interactions | Journal of Molecular Modeling | 2012 | 545 |
11 | Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes | Journal of Molecular Modeling | 2007 | 493 |
12 | σ-hole bonding: molecules containing group VI atoms | Journal of Molecular Modeling | 2007 | 475 |
13 | Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine | Journal of Molecular Modeling | 2011 | 374 |
14 | σ-hole bonding between like atoms; a fallacy of atomic charges | Journal of Molecular Modeling | 2008 | 368 |
15 | Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors | Journal of Molecular Modeling | 2007 | 342 |
16 | AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine | Journal of Molecular Modeling | 2006 | 337 |
17 | Average local ionization energy: A review | Journal of Molecular Modeling | 2010 | 328 |
18 | SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex | Journal of Molecular Modeling | 1998 | 275 |
19 | Application of the PM6 method to modeling proteins | Journal of Molecular Modeling | 2009 | 270 |
20 | Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements | Journal of Molecular Modeling | 2004 | 253 |
21 | Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules | Journal of Molecular Modeling | 2008 | 253 |
22 | A possible crystal volume factor in the impact sensitivities of some energetic compounds | Journal of Molecular Modeling | 2010 | 250 |
23 | LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design | Journal of Molecular Modeling | 2000 | 249 |
24 | Mathematical modeling and physical reality in noncovalent interactions | Journal of Molecular Modeling | 2015 | 234 |
25 | Blue shifts vs red shifts in σ-hole bonding | Journal of Molecular Modeling | 2008 | 231 |
26 | Generation and evaluation of dimension-reduced amino acid parameter representations by artificial neural networks | Journal of Molecular Modeling | 2001 | 223 |
27 | Solvent accessible surface area approximations for rapid and accurate protein structure prediction | Journal of Molecular Modeling | 2009 | 222 |
28 | Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I) | Journal of Molecular Modeling | 2013 | 219 |
29 | DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors | Journal of Molecular Modeling | 2006 | 208 |
30 | Binding site characteristics in structure-based virtual screening: evaluation of current docking tools | Journal of Molecular Modeling | 2003 | 204 |
31 | Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds | Journal of Molecular Modeling | 2013 | 190 |
32 | New quantitative descriptors of amino acids based on multidimensional scaling of a large number of physical?chemical properties | Journal of Molecular Modeling | 2001 | 172 |
33 | Theoretical study on the structures and properties of mixtures of urea and choline chloride | Journal of Molecular Modeling | 2013 | 172 |
34 | Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment | Journal of Molecular Modeling | 1999 | 163 |
35 | A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages | Journal of Molecular Modeling | 2012 | 160 |
36 | The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation | Journal of Molecular Modeling | 2013 | 160 |
37 | Why are dimethyl sulfoxide and dimethyl sulfone such good solvents? | Journal of Molecular Modeling | 2008 | 159 |
38 | First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide | Journal of Molecular Modeling | 2011 | 153 |
39 | Application of the PM6 method to modeling the solid state | Journal of Molecular Modeling | 2008 | 148 |
40 | Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields | Journal of Molecular Modeling | 2011 | 135 |
41 | WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes | Journal of Molecular Modeling | 2003 | 130 |
42 | Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2) | Journal of Molecular Modeling | 2013 | 129 |
43 | Sensitivity and the available free space per molecule in the unit cell | Journal of Molecular Modeling | 2011 | 127 |
44 | π-π stacking tackled with density functional theory | Journal of Molecular Modeling | 2007 | 126 |
45 | van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions | Journal of Molecular Modeling | 2020 | 126 |
46 | Some Thoughts about Bond Energies, Bond Lengths, and Force Constants | Journal of Molecular Modeling | 2000 | 124 |
47 | Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume | Journal of Molecular Modeling | 2015 | 124 |
48 | A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions | Journal of Molecular Modeling | 2014 | 123 |
49 | Polarization-induced σ-holes and hydrogen bonding | Journal of Molecular Modeling | 2012 | 121 |
50 | Impact sensitivity and crystal lattice compressibility/free space | Journal of Molecular Modeling | 2014 | 121 |