An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
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Metal Ion Modeling Using Classical MechanicsCapturing Many-Body Interactions with Classical Dipole Induction Models.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Machine Learning Force Field Parameters from Ab Initio Data.Quantum mechanical force fields for condensed phase molecular simulations.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsResolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Structural and energetic study of cation-π-cation interactions in proteins.Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.How to understand atomistic molecular dynamics simulations of RNA and protein-RNA complexes?General van der Waals potential for common organic molecules.An empirical extrapolation scheme for efficient treatment of induced dipoles.Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field.Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model.Influences of lone-pair electrons on directionality of hydrogen bonds formed by hydrophilic amino acid side chains in molecular dynamics simulation.Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane.Iodide Binding in Sodium-Coupled Cotransporters.Mapping the Drude polarizable force field onto a multipole and induced dipole model.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.Force field development and simulations of intrinsically disordered proteins.Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator.Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA.A neural-network potential through charge equilibration for WS2: From clusters to sheets.Polarizable Multipole-Based Force Field for Aromatic Molecules and Nucleobases.Nonpolar Solvation Free Energy from Proximal Distribution Functions.Excited state energy fluctuations in the Fenna-Matthews-Olson complex from molecular dynamics simulations with interpolated chromophore potentials.Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field.Conformational changes during permeation of Na+ through a modified cyclic peptide nanotube promote energy landscape roughness.CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses.Optimized Lennard-Jones Parameters for Drug-Like Small Molecules.Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy Simulations.Assigning crystallographic electron densities with free energy calculations-The case of the fluoride channel Fluc.Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced ApplicationsClassical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with MgMolecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarksTubulin's response to external electric fields by molecular dynamics simulationsDiagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical MethodPolarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
P2860
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P2860
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
description
2016 nî lūn-bûn
@nan
2016 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2016 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
name
An Empirical Polarizable Force ...... istory and Recent Applications
@ast
An Empirical Polarizable Force ...... istory and Recent Applications
@en
type
label
An Empirical Polarizable Force ...... istory and Recent Applications
@ast
An Empirical Polarizable Force ...... istory and Recent Applications
@en
prefLabel
An Empirical Polarizable Force ...... istory and Recent Applications
@ast
An Empirical Polarizable Force ...... istory and Recent Applications
@en
P2860
P1433
P1476
An Empirical Polarizable Force ...... istory and Recent Applications
@en
P2093
Alexander D MacKerell
Benoît Roux
P2860
P304
P356
10.1021/ACS.CHEMREV.5B00505
P407
P577
2016-01-27T00:00:00Z