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A sampling problem in molecular dynamics simulations of macromolecules.

A sampling problem in molecular dynamics simulations of macromolecules.

http://www.wikidata.org/entity/Q34430327

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Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations Crystal structure of Ser-22/Ile-25 form crambin confirms solvent, side chain substate correlations Three-dimensional diffuse x-ray scattering from crystals of Staphylococcal nuclease X-ray Scattering Studies of Protein Structural Dynamics.Fluctuations and correlations in crystalline protein dynamics: a simulation analysis of staphylococcal nuclease Computational identification of slow conformational fluctuations in proteins Measuring and modeling diffuse scattering in protein X-ray crystallography.Effects of salt bridges on protein structure and design.Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli.Domain motions in bacteriophage T4 lysozyme: a comparison between molecular dynamics and crystallographic data.Tilt and azimuthal angles of a transmembrane peptide: a comparison between molecular dynamics calculations and solid-state NMR data of sarcolipin in lipid membranes.Algorithmic dimensionality reduction for molecular structure analysis Origin of slow relaxation following photoexcitation of W7 in myoglobin and the dynamics of its hydration layer Finding semirigid domains in biomolecules by clustering pair-distance variations Diffuse X-ray scattering to model protein motions In silico evidence for DNA polymerase-beta's substrate-induced conformational change Characterization of proteins with wide-angle X-ray solution scattering (WAXS)Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.Emerging methods for ensemble-based virtual screening.Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin.Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations.Long dynamics simulations of proteins using atomistic force fields and a continuum representation of solvent effects: calculation of structural and dynamic properties.Longer simulations sample larger subspaces of conformations while maintaining robust mechanisms of motion On the Applicability of Elastic Network Models for the Study of RNA CUG Trinucleotide Repeat Overexpansion.Simulations of CRP:(cAMP)2 in noncrystalline environments show a subunit transition from the open to the closed conformation Locally accessible conformations of proteins: multiple molecular dynamics simulations of crambin.SAXS-Oriented Ensemble Refinement of Flexible Biomolecules.Functional dynamics of proteins Correlated motions and interactions at the onset of the DNA-induced partial unfolding of Ets-1.Simulations of a protein crystal: explicit treatment of crystallization conditions links theory and experiment in the streptavidin-biotin complex.Molecular dynamics simulations of solvated yeast tRNA(Asp).Simulations of fatty acid-binding proteins suggest sites important for function. I. Stearic acid.Structural preference for changes in the direction of the Ca2+-induced transition: a study of the regulatory domain of skeletal troponin-C.A tree-based algorithm for determining the effects of solvation on the structure of salivary gland tripeptide NH3+-D-PHE-D-GLU-GLY-COO-.Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence.Protein dynamics derived from clusters of crystal structures.The consistency of large concerted motions in proteins in molecular dynamics simulations.Coarse-graining protein structures with local multivariate features from molecular dynamics Interaction energy and surface reconstruction between sheets of layered silicates.Concerted interconversion between ionic lock substates of the beta(2) adrenergic receptor revealed by microsecond timescale molecular dynamics.

P2860

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P2860

A sampling problem in molecular dynamics simulations of macromolecules.

http://www.wikidata.org/entity/Q34430327

description

1995 nî lūn-bûn

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1995 թուականի Ապրիլին հրատարակուած գիտական յօդուած

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1995 թվականի ապրիլին հրատարակված գիտական հոդված

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1995年の論文

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1995年論文

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1995年論文

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1995年論文

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1995年論文

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1995年论文

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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A sampling problem in molecular dynamics simulations of macromolecules.

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Proceedings of the National Academy of Sciences of the United States of America

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A sampling problem in molecular dynamics simulations of macromolecules.

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B K Andrews

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B M Pettitt

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G N Phillips

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J B Clarage

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T Romo

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P2860

Protein normal-mode dynamics: trypsin inhibitor, crambin, ribonuclease and lysozyme

Essential dynamics of proteins

Diffuse x-ray scattering from tropomyosin crystals

Dynamical transition of myoglobin revealed by inelastic neutron scattering.

Comparison of the dynamics of myoglobin in different crystal forms.

Motions of tropomyosin: characterization of anisotropic motions and coupled displacements in crystals.

Correlations of atomic movements in lysozyme crystals.

Cross-validation tests of time-averaged molecular dynamics refinements for determination of protein structures by X-ray crystallography.

Collective motions in proteins: a covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations.

On the use of normal modes in thermal parameter refinement: theory and application to the bovine pancreatic trypsin inhibitor.

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3288-3292

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