Journal of Molecular Modeling

Titel Veröffentlichungsdatum Sprache Zitate
Theoretical study on the structures and properties of mixtures of urea and choline chloride2013/02/23English160
SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex1998/12/01150
Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?2008/05/06English148
The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation2013/06/22English147
First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide2010/08/03English145
Binding site characteristics in structure-based virtual screening: evaluation of current docking tools2003/01/14English140
Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment1999/10/29134
Application of the PM6 method to modeling the solid state2008/05/01English131
Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)2013/11/01English130
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions2020/10/24English129
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields2010/04/11English122
Sensitivity and the available free space per molecule in the unit cell2011/01/13English119
New quantitative descriptors of amino acids based on multidimensional scaling of a large number of physical?chemical properties2001/12/01117
π-π stacking tackled with density functional theory2007/09/15English114
Polarization-induced σ-holes and hydrogen bonding2011/10/21English113
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 volume2015/01/29English112
Impact sensitivity and crystal lattice compressibility/free space2014/04/23English112
The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study2011/10/07English111
A Molecular Electrostatic Potential Mapping Study of Some Fluoroquinolone Anti-Bacterial Agents1998/08/28110
A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions2014/07/15English107
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction2011/09/01English107
Molecular dynamics studies of the Nafion®, Dow® and Aciplex® fuel-cell polymer membrane systems2007/07/31English101
Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons2012/12/09English100
On bond-critical points in QTAIM and weak interactions2018/05/31English99
WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes2003/05/17English97
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells2020/05/13English97
Simple, reliable, and universal metrics of molecular planarity2021/08/26English96
Impact sensitivity and the maximum heat of detonation2015/09/17English95
Introducing “UCA-FUKUI” software: reactivity-index calculations2014/10/23English95
Applications of the ETS-NOCV method in descriptions of chemical reactions2011/03/29English93