Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations.
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Biomolecular electrostatics and solvation: a computational perspectiveDihydrostreptomycin Directly Binds to, Modulates, and Passes through the MscL Channel PoreReintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA HydrationA dynamic structural model of expanded RNA CAG repeats: a refined X-ray structure and computational investigations using molecular dynamics and umbrella sampling simulations.The Amber biomolecular simulation programsStructural analysis of a class III preQ1 riboswitch reveals an aptamer distant from a ribosome-binding site regulated by fast dynamicsDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsProton currents constrain structural models of voltage sensor activation.The 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.Current status of the AMOEBA polarizable force fieldThe Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinasesAn efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh EwaldGaussian Multipole Model (GMM)Atomic forces for geometry-dependent point multipole and gaussian multipole models.Origin of product selectivity in a prenyl transfer reaction from the same intermediate: exploration of multiple FtmPT1-catalyzed prenyl transfer pathways.The nuclear magnetic resonance of CCCC RNA reveals a right-handed helix, and revised parameters for AMBER force field torsions improve structural predictions from molecular dynamics.Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force fieldGaussian split Ewald: A fast Ewald mesh method for molecular simulation.Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.Multipolar Ewald methods, 1: theory, accuracy, and performancePolarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesGeneralized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.United polarizable multipole water model for molecular mechanics simulationOn the Applicability of Elastic Network Models for the Study of RNA CUG Trinucleotide Repeat Overexpansion.Efficient treatment of induced dipoles.Molecular mechanism for preQ1-II riboswitch function revealed by molecular dynamics.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesConformational plasticity of an enzyme during catalysis: intricate coupling between cyclophilin A dynamics and substrate turnover.Calculation of protein-ligand binding free energy by using a polarizable potential.Numerical fitting of molecular properties to Hermite Gaussians.Polarizable atomic multipole solutes in a Poisson-Boltzmann continuumCrystallographic and Computational Analyses of AUUCU Repeating RNA That Causes Spinocerebellar Ataxia Type 10 (SCA10).Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationCrystal structure of the human sterol transporter ABCG5/ABCG8.Contracted auxiliary Gaussian basis integral and derivative evaluation.
P2860
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P2860
Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
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2004年學術文章
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name
Towards an accurate representa ...... s in biomolecular simulations.
@en
type
label
Towards an accurate representa ...... s in biomolecular simulations.
@en
prefLabel
Towards an accurate representa ...... s in biomolecular simulations.
@en
P2093
P2860
P356
P1476
Towards an accurate representa ...... s in biomolecular simulations.
@en
P2093
Celeste Sagui
Lee G Pedersen
Thomas A Darden
P2860
P356
10.1063/1.1630791
P407
P577
2004-01-01T00:00:00Z