Long-timescale molecular dynamics simulations of protein structure and function.
about
Evaluating the effects of cutoffs and treatment of long-range electrostatics in protein folding simulationsImproved side-chain torsion potentials for the Amber ff99SB protein force fieldMolecular dynamics simulations: advances and applicationsVisualizing functional motions of membrane transporters with molecular dynamics simulationsDynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approachExploring the role of receptor flexibility in structure-based drug discoveryAllosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulationsMolecular dynamics study of the opening mechanism for DNA polymerase IStructure-based molecular simulations reveal the enhancement of biased Brownian motions in single-headed kinesinDecrypting the sequence of structural events during the gating transition of pentameric ligand-gated ion channels based on an interpolated elastic network modelA dynamic structural model of expanded RNA CAG repeats: a refined X-ray structure and computational investigations using molecular dynamics and umbrella sampling simulations.Structure-based energetics of protein interfaces guides foot-and-mouth disease virus vaccine designACPYPE - AnteChamber PYthon Parser interfacEMultiple routes and milestones in the folding of HIV-1 protease monomerConnecting the kinetics and energy landscape of tRNA translocation on the ribosomeConformational coupling between receptor and kinase binding sites through a conserved salt bridge in a signaling complex scaffold proteinQuantitatively characterizing the ligand binding mechanisms of choline binding protein using Markov state model analysisSoftware and resources for computational medicinal chemistrySystematic validation of protein force fields against experimental dataAnalysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculationsHarnessing Big Data for Systems PharmacologyAtomic-level characterization of the structural dynamics of proteinsMulti-timescale conformational dynamics of the SH3 domain of CD2-associated protein using NMR spectroscopy and accelerated molecular dynamicsComparing molecular dynamics force fields in the essential subspace.Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics: strength in unity.Implementation of molecular dynamics and its extensions with the coarse-grained UNRES force field on massively parallel systems; towards millisecond-scale simulations of protein structure, dynamics, and thermodynamics.Predicting interaction sites from the energetics of isolated proteins: a new approach to epitope mapping.Predicting Real-Valued Protein Residue Fluctuation Using FlexPred.An Acrobatic Substrate Metamorphosis Reveals a Requirement for Substrate Conformational Dynamics in Trypsin Proteolysis.Matching Multiple Rigid Domain Decompositions of Proteins.Coarse-Grained Models for Protein-Cell Membrane Interactions.An optimal distance cutoff for contact-based Protein Structure Networks using side-chain centers of mass.Free energies for coarse-grained proteins by integrating multibody statistical contact potentials with entropies from elastic network models.Paths of long-range communication in the E2 enzymes of family 3: a molecular dynamics investigation.PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.A mechanism for S-adenosyl methionine assisted formation of a riboswitch conformation: a small molecule with a strong armEnhanced modeling via network theory: Adaptive sampling of Markov state models.Single ion channel recordings with CMOS-anchored lipid membranes.Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations.Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential.
P2860
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P2860
Long-timescale molecular dynamics simulations of protein structure and function.
description
2009 nî lūn-bûn
@nan
2009 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Long-timescale molecular dynamics simulations of protein structure and function.
@ast
Long-timescale molecular dynamics simulations of protein structure and function.
@en
type
label
Long-timescale molecular dynamics simulations of protein structure and function.
@ast
Long-timescale molecular dynamics simulations of protein structure and function.
@en
prefLabel
Long-timescale molecular dynamics simulations of protein structure and function.
@ast
Long-timescale molecular dynamics simulations of protein structure and function.
@en
P2093
P1476
Long-timescale molecular dynamics simulations of protein structure and function.
@en
P2093
David E Shaw
John L Klepeis
Ron O Dror
P304
P356
10.1016/J.SBI.2009.03.004
P577
2009-04-08T00:00:00Z