Polarization effects in molecular mechanical force fields
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Biomolecular electrostatics and solvation: a computational perspectiveMolecular modeling of nucleic acid structure: energy and samplingConformational properties of methyl β-maltoside and methyl α- and β-cellobioside disaccharidesModeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange ProcessQuantum chemical studies of nucleic acids: can we construct a bridge to the RNA structural biology and bioinformatics communities?An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsForce Field for Peptides and Proteins based on the Classical Drude OscillatorMetal Ion Modeling Using Classical MechanicsCHARMM additive and polarizable force fields for biophysics and computer-aided drug designComputational analysis of membrane proteins: the largest class of drug targets.Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Current status of the AMOEBA polarizable force fieldThe Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments.Quantum chemical modeling of rhodopsin mutants displaying switchable colors.A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature.The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.Capturing Many-Body Interactions with Classical Dipole Induction Models.Evaluation of CM5 Charges for Condensed-Phase Modeling.Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances.Molecular dynamics simulations and drug discoveryA consistent force field parameter set for zwitterionic amino acid residues.Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesAutomation of AMOEBA polarizable force field parameterization for small moleculesAn Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in SolutionScalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations.Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.Matching of additive and polarizable force fields for multiscale condensed phase simulations.Evaluation of Representations and Response Models for Polarizable Force Fields.Classical electrostatics for biomolecular simulations.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.The polarizable point dipoles method with electrostatic damping: implementation on a model system.Molecular mechanics.Perspective: Coarse-grained models for biomolecular systems.Molecular modeling of nucleic acid structure: energy and sampling.Application of molecular dynamics simulations in molecular property prediction II: diffusion coefficientPolarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.
P2860
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P2860
Polarization effects in molecular mechanical force fields
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Polarization effects in molecular mechanical force fields
@en
Polarization effects in molecular mechanical force fields.
@nl
type
label
Polarization effects in molecular mechanical force fields
@en
Polarization effects in molecular mechanical force fields.
@nl
prefLabel
Polarization effects in molecular mechanical force fields
@en
Polarization effects in molecular mechanical force fields.
@nl
P2093
P2860
P356
P1476
Polarization effects in molecular mechanical force fields
@en
P2093
François-Yves Dupradeau
Piotr Cieplak
P2860
P304
P356
10.1088/0953-8984/21/33/333102
P50
P577
2009-07-24T00:00:00Z