Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
about
Investigation of Carbohydrate Recognition via Computer SimulationJoyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.Polarizable water model for the coarse-grained MARTINI force fieldElectrostatic contribution from solvent in modulating single-walled carbon nanotube associationBinding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.Signature properties of water: Their molecular electronic originsHydration structure in concentrated aqueous lithium chloride solutions: a reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data.Challenges in protein folding simulations: Timescale, representation, and analysisCharge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective.Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin.2D-Raman-THz spectroscopy: a sensitive test of polarizable water models.Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.Efficient treatment of induced dipoles.Six-site polarizable model of water based on the classical Drude oscillator.Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculationsLICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force fieldStructural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola.The polarizable point dipoles method with electrostatic damping: implementation on a model system.Accounting for electronic polarization in non-polarizable force fields.Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Hydration of lanthanoids(III) and actinoids(III): an experimental/theoretical saga.Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.Dielectric screening effect of electronic polarization and intramolecular hydrogen bonding.Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.Perspective: Echoes in 2D-Raman-THz spectroscopy.Additive polarizabilities in ionic liquids.Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories.Electronic continuum model for molecular dynamics simulations.Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.An empirical extrapolation scheme for efficient treatment of induced dipoles.Simulating polarizable molecular ionic liquids with Drude oscillators.Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine.Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.
P2860
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P2860
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
description
2003 nî lūn-bûn
@nan
2003 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Modeling induced polarization ...... dynamics simulation algorithm
@ast
Modeling induced polarization ...... dynamics simulation algorithm
@en
type
label
Modeling induced polarization ...... dynamics simulation algorithm
@ast
Modeling induced polarization ...... dynamics simulation algorithm
@en
prefLabel
Modeling induced polarization ...... dynamics simulation algorithm
@ast
Modeling induced polarization ...... dynamics simulation algorithm
@en
P2860
P3181
P356
P1476
Modeling induced polarization ...... dynamics simulation algorithm
@en
P2093
Benoı̂t Roux
Guillaume Lamoureux
P2860
P304
P3181
P356
10.1063/1.1589749
P407
P577
2003-08-08T00:00:00Z