Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables.
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Pathways and Barriers for Ion Translocation through the 5-HT3A Receptor ChannelInsertion of short amino-functionalized single-walled carbon nanotubes into phospholipid bilayer occurs by passive diffusionInvestigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysisSearch for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulationsIdentification of a new hormone-binding site on the surface of thyroid hormone receptorP-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscapeIn silico phosphorylation of the autoinhibited form of p47(phox): insights into the mechanism of activationStandard binding free energies from computer simulations: What is the best strategy?Free energetics of rigid body association of ubiquitin binding domains: a biochemical model for binding mediated by hydrophobic interaction.Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method.Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string methodAn alternative conformation of ERβ bound to estradiol reveals H12 in a stable antagonist positionReal-time observation of cation exchange kinetics and dynamics at the muscovite-water interface.Thermodynamics of Deca-alanine Folding in Water.Conformational Transition Pathways of Epidermal Growth Factor Receptor Kinase Domain from Multiple Molecular Dynamics Simulations and Bayesian Clustering.Probing structural evolution along multidimensional reaction coordinates with femtosecond stimulated Raman spectroscopy.Routine Access to Millisecond Time Scale Events with Accelerated Molecular DynamicsGeneral anesthetics predicted to block the GLIC pore with micromolar affinity.All-atom models of the membrane-spanning domain of HIV-1 gp41 from metadynamics.Terminal sialic acids on CD44 N-glycans can block hyaluronan binding by forming competing intramolecular contacts with arginine sidechains.Free energetics of arginine permeation into model DMPC lipid bilayers: coupling of effective counterion concentration and lateral bilayer dimensionsFree energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.Free energy of nascent-chain folding in the translocon.The adaptive biasing force method: everything you always wanted to know but were afraid to askImplementation of Accelerated Molecular Dynamics in NAMDRevealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations.Locating landmarks on high-dimensional free energy surfaces.Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.Conformational Changes of the Clamp of the Protein Translocation ATPase SecASingle-molecule determination of the face-specific adsorption of Amelogenin's C-terminus on hydroxyapatite.Adsorption mechanism and collapse propensities of the full-length, monomeric Aβ(1-42) on the surface of a single-walled carbon nanotube: a molecular dynamics simulation study.Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations.Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channelThermodynamic analysis of protegrin-1 insertion and permeation through a lipid bilayerConformational free-energy landscapes for a peptide in saline environmentsReconciling the roles of kinetic and thermodynamic factors in membrane-protein insertion.Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions.Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression.Sulfation and cation effects on the conformational properties of the glycan backbone of chondroitin sulfate disaccharidesCD44 receptor unfolding enhances binding by freeing basic amino acids to contact carbohydrate ligand.
P2860
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P2860
Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Exploring Multidimensional Fre ...... iases on Collective Variables.
@en
Exploring Multidimensional Fre ...... iases on Collective Variables.
@nl
type
label
Exploring Multidimensional Fre ...... iases on Collective Variables.
@en
Exploring Multidimensional Fre ...... iases on Collective Variables.
@nl
prefLabel
Exploring Multidimensional Fre ...... iases on Collective Variables.
@en
Exploring Multidimensional Fre ...... iases on Collective Variables.
@nl
P2093
P356
P1476
Exploring Multidimensional Fre ...... iases on Collective Variables.
@en
P2093
Christophe Chipot
Giacomo Fiorin
Michael L Klein
P356
10.1021/CT9004432
P50
P577
2009-12-03T00:00:00Z