A quantum mechanical polarizable force field for biomolecular interactions
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsBiomolecular electrostatics and solvation: a computational perspectiveAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsNear-native structure refinement using in vacuo energy minimization.Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.Birth and future of multiscale modeling for macromolecular systems (Nobel Lecture).Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.Remarkable patterns of surface water ordering around polarized buckminsterfullerene.Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentApplication of a polarizable force field to calculations of relative protein-ligand binding affinitiesClassical electrostatics for biomolecular simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Molecular modeling of nucleic Acid structure: electrostatics and solvation.Molecular simulation methods in drug discovery: a prospective outlook.Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models.Current and emerging opportunities for molecular simulations in structure-based drug design.Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.Many-body effects of dispersion interaction.
P2860
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P2860
A quantum mechanical polarizable force field for biomolecular interactions
description
2005 nî lūn-bûn
@nan
2005 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
A quantum mechanical polarizable force field for biomolecular interactions
@ast
A quantum mechanical polarizable force field for biomolecular interactions
@en
type
label
A quantum mechanical polarizable force field for biomolecular interactions
@ast
A quantum mechanical polarizable force field for biomolecular interactions
@en
prefLabel
A quantum mechanical polarizable force field for biomolecular interactions
@ast
A quantum mechanical polarizable force field for biomolecular interactions
@en
P2093
P2860
P356
P1476
A quantum mechanical polarizable force field for biomolecular interactions
@en
P2093
A G Donchev
M V Subbotin
O V Tarasov
V I Tarasov
P2860
P304
P356
10.1073/PNAS.0502962102
P407
P577
2005-05-23T00:00:00Z