Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.
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Design of protein-ligand binding based on the molecular-mechanics energy modelBiomolecular electrostatics and solvation: a computational perspectiveRecent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelA noncanonical sequence phosphorylated by casein kinase 1 in beta-catenin may play a role in casein kinase 1 targeting of important signaling proteinsIntegrated Modeling Program, Applied Chemical Theory (IMPACT)Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldAn 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 OscillatorAccelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing UnitsCharge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular SimulationThe Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Modeling and simulation of ion channels.PBEQ-Solver for online visualization of electrostatic potential of biomolecules.Current status of the AMOEBA polarizable force fieldPolarizable intermolecular potentials for water and benzene interacting with halide and metal ions.Fluorescence of tryptophan in designed hairpin and Trp-cage miniproteins: measurements of fluorescence yields and calculations by quantum mechanical molecular dynamics simulations.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential.Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides.VARICELLA: a variable-cell direct space method for structure determination from powder diffraction data.Trypsin-ligand binding free energy calculation with AMOEBA.Gaussian Multipole Model (GMM)Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldA quantum mechanical polarizable force field for biomolecular interactionsEvaluation of CM5 Charges for Condensed-Phase Modeling.Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Role of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly.Atomic forces for geometry-dependent point multipole and gaussian multipole models.Electrostatic contribution from solvent in modulating single-walled carbon nanotube associationEnhancing the affinity of SEB-binding peptides by repeating their sequence.Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force fieldMolecular insights into the recognition of N-terminal histone modifications by the BRPF1 bromodomain.Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.The Design of a Next Generation Force Field: The X-POL PotentialWater properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.
P2860
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P2860
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh-hant
name
Consistent treatment of inter- ...... ecular mechanics calculations.
@en
Consistent treatment of inter- ...... ecular mechanics calculations.
@nl
type
label
Consistent treatment of inter- ...... ecular mechanics calculations.
@en
Consistent treatment of inter- ...... ecular mechanics calculations.
@nl
prefLabel
Consistent treatment of inter- ...... ecular mechanics calculations.
@en
Consistent treatment of inter- ...... ecular mechanics calculations.
@nl
P2860
P356
P1476
Consistent treatment of inter- ...... ecular mechanics calculations.
@en
P2093
Jay W Ponder
Pengyu Ren
P2860
P304
P356
10.1002/JCC.10127
P577
2002-12-01T00:00:00Z