Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.
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Design of group IIA secreted/synovial phospholipase A(2) inhibitors: an oxadiazolone derivative suppresses chondrocyte prostaglandin E(2) secretionModeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange ProcessRealistic sampling of amino acid geometries for a multipolar polarizable force fieldAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsImportance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.Metal Ion Modeling Using Classical MechanicsCurrent status of the AMOEBA polarizable force fieldPolarizable intermolecular potentials for water and benzene interacting with halide and metal ions.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold CationGaussian Multipole Model (GMM)Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Study of the docking of competitive inhibitors at a model of tyrosinase active site: insights from joint broken-symmetry/Spin-Flip DFT computations and ELF topological analysis.Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networksCapturing Many-Body Interactions with Classical Dipole Induction Models.Atomic forces for geometry-dependent point multipole and gaussian multipole models.Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force fieldParametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsA combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Density-functional expansion methods: generalization of the auxiliary basis.Multipolar Ewald methods, 1: theory, accuracy, and performanceSolvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarization.Automation of AMOEBA polarizable force field parameterization for small moleculesOptimization of the explicit polarization (X-Pol) potential using a hybrid density functional.General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesDFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.Evaluation of Representations and Response Models for Polarizable Force Fields.Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.Perspective: Quantum mechanical methods in biochemistry and biophysics.Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.Quantum mechanical force fields for condensed phase molecular simulations.
P2860
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P2860
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.
description
2007 nî lūn-bûn
@nan
2007 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@ast
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@en
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@nl
type
label
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@ast
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@en
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@nl
prefLabel
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@ast
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@en
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@nl
P2093
P2860
P356
P1476
Anisotropic, Polarizable Molec ...... mplexes. A Bottom-Up Strategy.
@en
P2093
Jean-Philip Piquemal
Nohad Gresh
Thomas A Darden
P2860
P304
P356
10.1021/CT700134R
P577
2007-11-01T00:00:00Z