Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development
about
Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsModeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsA partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Energy decomposition analysis in an adiabatic picture.A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexes.Influences of lone-pair electrons on directionality of hydrogen bonds formed by hydrophilic amino acid side chains in molecular dynamics simulation.Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach
P2860
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P2860
Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Directional Dependence of Hydr ...... ons on Force Field Development
@ast
Directional Dependence of Hydr ...... ons on Force Field Development
@en
type
label
Directional Dependence of Hydr ...... ons on Force Field Development
@ast
Directional Dependence of Hydr ...... ons on Force Field Development
@en
prefLabel
Directional Dependence of Hydr ...... ons on Force Field Development
@ast
Directional Dependence of Hydr ...... ons on Force Field Development
@en
P2093
P2860
P356
P1476
Directional Dependence of Hydr ...... ons on Force Field Development
@en
P2093
Nengjie Zhou
Yingkai Zhang
P2860
P304
P356
10.1021/CT2003226
P50
P577
2011-12-01T00:00:00Z