Overcoming free energy barriers using unconstrained molecular dynamics simulations.
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Visualizing functional motions of membrane transporters with molecular dynamics simulationsCoarse-grained simulations of bacterial cell wall growth reveal that local coordination alone can be sufficient to maintain rod shape.The impact of a ligand binding on strand migration in the SAM-I riboswitchFtsZ Protofilaments Use a Hinge-Opening Mechanism for Constrictive Force GenerationIdentification of a new hormone-binding site on the surface of thyroid hormone receptorScalable molecular dynamics with NAMDGating of a pH-sensitive K(2P) potassium channel by an electrostatic effect of basic sensor residues on the selectivity filterMolecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidaseBuilding a foundation for structure-based cellulosome design for cellulosic ethanol: Insight into cohesin-dockerin complexation from computer simulationConstant electric field simulations of the membrane potential illustrated with simple systems.Secondary and tertiary structure elasticity of titin Z1Z2 and a titin chain model.Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF.Standard binding free energies from computer simulations: What is the best strategy?Towards a lightweight generic computational grid framework for biological researchConformational dynamics and ligand binding in the multi-domain protein PDC109Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis.Introducing sampling entropy in repository based adaptive umbrella sampling.Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string methodTertiary and secondary structure elasticity of a six-Ig titin chain.Evaluating the strength of salt bridges: a comparison of current biomolecular force fields.An alternative conformation of ERβ bound to estradiol reveals H12 in a stable antagonist positionAccessing a hidden conformation of the maltose binding protein using accelerated molecular dynamicsThermodynamics of Deca-alanine Folding in Water.Flow-induced beta-hairpin folding of the glycoprotein Ibalpha beta-switchReconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayersBack to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Free energetics of arginine permeation into model DMPC lipid bilayers: coupling of effective counterion concentration and lateral bilayer dimensionsHigh-resolution structure and mechanism of an F/V-hybrid rotor ring in a Na⁺-coupled ATP synthaseArginine in membranes: the connection between molecular dynamics simulations and translocon-mediated insertion experimentsHow does (E)-2-(acetamidomethylene)succinate bind to its hydrolase? From the binding process to the final result.Molecular dynamics simulation of the antiamoebin ion channel: linking structure and conductance.The adaptive biasing force method: everything you always wanted to know but were afraid to askMolecular restraints in the permeation pathway of ion channels.Cytoplasmic domain filter function in the mechanosensitive channel of small conductanceEnhanced sampling techniques in molecular dynamics simulations of biological systems.Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helixIdentification of essential cannabinoid-binding domains: structural insights into early dynamic events in receptor activationInteractions between ionizable amino acid side chains at a lipid bilayer-water interface.Dual mechanism of ion permeation through VDAC revealed with inorganic phosphate ions and phosphate metabolites.A stable water chain in the hydrophobic pore of the AmtB ammonium transporter
P2860
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P2860
Overcoming free energy barriers using unconstrained molecular dynamics 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
@zh
2004年學術文章
@zh-hant
name
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@en
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@nl
type
label
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@en
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@nl
prefLabel
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@en
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@nl
P2860
P356
P1476
Overcoming free energy barriers using unconstrained molecular dynamics simulations.
@en
P2093
Christophe Chipot
P2860
P304
P356
10.1063/1.1773132
P407
P50
P577
2004-08-01T00:00:00Z