Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.
about
CHARMM: the biomolecular simulation programRecent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelRecent Developments and Applications of the CHARMM force fieldsMetal Ion Modeling Using Classical MechanicsPolarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculationsX-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Dipole preserving and polarization consistent charges.Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesDirectional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentAutomation of AMOEBA polarizable force field parameterization for small moleculesNumerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Polarized Molecular Orbital Model Chemistry. II. The PMO Method.Composition-dependent dielectric properties of DMF-water mixtures by molecular dynamics simulations.Modeling kinetics of subcellular disposition of chemicals.A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function.Classical electrostatics for biomolecular simulations.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.Development and use of an atomistic CHARMM-based forcefield for peptoid simulation.Polarization effects in molecular mechanical force fieldsRe-evaluation of the reported experimental values of the heat of vaporization of N-methylacetamide.A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons.Development of polarizable models for molecular mechanical calculations II: induced dipole models significantly improve accuracy of intermolecular interaction energies.Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.Mapping the Drude polarizable force field onto a multipole and induced dipole model.An averaged polarizable potential for multiscale modeling in phospholipid membranes.Direct computation of parameters for accurate polarizable force fields.Molecular properties of excited electronic state: formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics.The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate.Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.
P2860
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P2860
Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.
description
2007 nî lūn-bûn
@nan
2007 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Development of a polarizable i ...... for liquid amides and alkanes.
@ast
Development of a polarizable i ...... for liquid amides and alkanes.
@en
Development of a polarizable intermolecular potential function
@nl
type
label
Development of a polarizable i ...... for liquid amides and alkanes.
@ast
Development of a polarizable i ...... for liquid amides and alkanes.
@en
Development of a polarizable intermolecular potential function
@nl
prefLabel
Development of a polarizable i ...... for liquid amides and alkanes.
@ast
Development of a polarizable i ...... for liquid amides and alkanes.
@en
Development of a polarizable intermolecular potential function
@nl
P2093
P2860
P356
P1476
Development of a polarizable i ...... for liquid amides and alkanes
@en
P2093
Jingzhi Pu
Wangshen Xie
P2860
P304
P356
10.1021/CT700146X
P577
2007-01-01T00:00:00Z