Gaussian split Ewald: A fast Ewald mesh method for molecular simulation. - Wikidata - awgldk - TriplyDB

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

http://www.wikidata.org/entity/Q34399119

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Evaluating the effects of cutoffs and treatment of long-range electrostatics in protein folding simulations Structure and function of an irreversible agonist-β(2) adrenoceptor complex Structure-guided simulations illuminate the mechanism of ATP transport through VDAC1 Preconfiguration of the antigen-binding site during affinity maturation of a broadly neutralizing influenza virus antibody.High-resolution crystal structure of human protease-activated receptor 1 Structure and dynamics of the M3 muscarinic acetylcholine receptor The role of distant mutations and allosteric regulation on LovD active site dynamics Systematic validation of protein force fields against experimental data Effects of N-glycosylation on protein conformation and dynamics: Protein Data Bank analysis and molecular dynamics simulation study.Mechanism of allosteric propagation across a β-sheet structure investigated by molecular dynamics simulations.Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.Dynamic control of slow water transport by aquaporin 0: implications for hydration and junction stability in the eye lens Molecular dynamics study of MspA arginine mutants predicts slow DNA translocations and ion current blockades indicative of DNA sequence.pH-triggered conformational switching of the diphtheria toxin T-domain: the roles of N-terminal histidines.EGFR oligomerization organizes kinase-active dimers into competent signalling platforms Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility.Design, synthesis, and biological evaluation of novel EF24 and EF31 analogs as potential IκB kinase β inhibitors for the treatment of pancreatic cancer Evaluating the strength of salt bridges: a comparison of current biomolecular force fields.CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvature.How fast-folding proteins fold.The molecular structure of the liquid-ordered phase of lipid bilayers.Allosteric response and substrate sensitivity in peptide binding of the signal recognition particle.The midpoint method for parallelization of particle simulations.Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Dynamics of lipids, cholesterol, and transmembrane α-helices from microsecond molecular dynamics simulations.Use of a small peptide fragment as an inhibitor of insulin fibrillation process: a study by high and low resolution spectroscopy A phenylalanine rotameric switch for signal-state control in bacterial chemoreceptors.How IGF-1 activates its receptor.Solid-State NMR-Restrained Ensemble Dynamics of a Membrane Protein in Explicit Membranes Role of acidic residues in helices TH8-TH9 in membrane interactions of the diphtheria toxin T domain.Assessment of free energy predictors for ligand binding to a methyllysine histone code reader.Allosteric activation of apicomplexan calcium-dependent protein kinases.Ewald mesh method for quantum mechanical calculations.Pore Structure and Synergy in Antimicrobial Peptides of the Magainin Family.Mechanism of potassium ion uptake by the Na(+)/K(+)-ATPase.Microscopic origin of gating current fluctuations in a potassium channel voltage sensor Hexagonal Substructure and Hydrogen Bonding in Liquid-Ordered Phases Containing Palmitoyl Sphingomyelin.Structural dynamics and thermostabilization of neurotensin receptor 1 Network representation of conformational transitions between hidden intermediates of Rd-apocytochrome b562 Allosteric Communication Disrupted by a Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein-Protein Interface.

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P2860

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

http://www.wikidata.org/entity/Q34399119

description

2005 nî lūn-bûn

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2005 թուականի Փետրուարին հրատարակուած գիտական յօդուած

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2005 թվականի փետրվարին հրատարակված գիտական հոդված

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2005年の論文

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2005年学术文章

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2005年學術文章

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name

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

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Journal of Chemical Physics

P1476

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

@en

P2093

David E Shaw

http://www.w3.org/2001/XMLSchema#string

John L Klepeis

http://www.w3.org/2001/XMLSchema#string

Michael P Eastwood

http://www.w3.org/2001/XMLSchema#string

Ron O Dror

http://www.w3.org/2001/XMLSchema#string

Yibing Shan

http://www.w3.org/2001/XMLSchema#string

P2860

Die Berechnung optischer und elektrostatischer Gitterpotentiale

Molecular dynamics simulations of biomolecules: long-range electrostatic effects.

Molecular dynamics simulations of lipid bilayers: major artifacts due to truncating electrostatic interactions.

On the truncation of long-range electrostatic interactions in DNA.

Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations.

Design of a 20-amino acid, three-stranded beta-sheet protein.

GROMACS: A message-passing parallel molecular dynamics implementation

Local simulation algorithms for Coulomb interactions.

Multiple grid methods for classical molecular dynamics.

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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54101

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scholarly article

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10.1063/1.1839571

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122

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2005-02-01T00:00:00Z

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7994229

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15740304

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