Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests.
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Biomolecular electrostatics and solvation: a computational perspectiveRecent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelIntegrated Modeling Program, Applied Chemical Theory (IMPACT)An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsClose agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculationsForce Field for Peptides and Proteins based on the Classical Drude OscillatorMetal Ion Modeling Using Classical MechanicsTrends in template/fragment-free protein structure predictionMolecular dynamics of a protein surface: ion-residues interactionsCurrent status of the AMOEBA polarizable force fieldA polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides.Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculationsImproved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Ab initio quantum chemistry: methodology and applicationsA quantum mechanical polarizable force field for biomolecular interactionsX-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.Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA)3 peptideElectrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for ProteinsTIP5P-Consistent Treatment of Electrostatics for Biomolecular SimulationsAnisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective.Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone.Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesIdentification of covalent active site inhibitors of dengue virus protease.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Modeling Protein-Ligand Binding by Mining Minima.Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA CalculationGaussian induced dipole polarization model.Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.Understanding the dielectric properties of liquid amides from a polarizable force field.Effects of lysine substitution on stability of polyalanine alpha-helix.Folding of gas-phase polyalanines in a static electric field: alignment, deformations, and polarization effectsDeveloping polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxinPolarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analoguesApplication of a polarizable force field to calculations of relative protein-ligand binding affinities
P2860
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P2860
Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on December 2002
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Development of a polarizable f ...... ion model and gas phase tests.
@en
Development of a polarizable f ...... ion model and gas phase tests.
@nl
type
label
Development of a polarizable f ...... ion model and gas phase tests.
@en
Development of a polarizable f ...... ion model and gas phase tests.
@nl
prefLabel
Development of a polarizable f ...... ion model and gas phase tests.
@en
Development of a polarizable f ...... ion model and gas phase tests.
@nl
P2093
P2860
P356
P1476
Development of a polarizable f ...... ion model and gas phase tests.
@en
P2093
George A Kaminski
Harry A Stern
Richard A Friesner
Robert B Murphy
Ruhong Zhou
Thomas A Halgren
Yixiang X Cao
P2860
P304
P356
10.1002/JCC.10125
P577
2002-12-01T00:00:00Z