Implementation of Accelerated Molecular Dynamics in NAMD
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsPhosphorylation by PINK1 releases the UBL domain and initializes the conformational opening of the E3 ubiquitin ligase ParkinMolecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanismReal-time PyMOL visualization for Rosetta and PyRosettaInsights into Diterpene Cyclization from Structure of Bifunctional Abietadiene Synthase from Abies grandisAchievements and challenges in structural bioinformatics and computational biophysicsFunctional loop dynamics of the streptavidin-biotin complexElectrostatic Switch Function in the Mechanism of Protein Kinase A Iα Activation: Results of the Molecular Dynamics Simulation.Emerging Computational Methods for the Rational Discovery of Allosteric Drugs.Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing UnitsTargeting electrostatic interactions in accelerated molecular dynamics with application to protein partial unfolding.Computational methods in drug discovery.Progress in developing Poisson-Boltzmann equation solvers.Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca²+ ATPase.Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor.Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.Studying functional dynamics in bio-molecules using accelerated molecular dynamics.Routine Access to Millisecond Time Scale Events with Accelerated Molecular DynamicsVP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.Enhancing protein adsorption simulations by using accelerated molecular dynamics.A coarse-grained elastic network atom contact model and its use in the simulation of protein dynamics and the prediction of the effect of mutationsStructural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2.Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics.Comparative molecular dynamics simulations of the antimicrobial peptide CM15 in model lipid bilayers.Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations.A single residue substitution accounts for the significant difference in thermostability between two isoforms of human cytosolic creatine kinase.Switches of hydrogen bonds during ligand-protein association processes determine binding kinetics.Activation and dynamic network of the M2 muscarinic receptor.Multi-kinase inhibitors can associate with heat shock proteins through their NH2-termini by which they suppress chaperone functionTwo Deafness-Causing Actin Mutations (DFNA20/26) Have Allosteric Effects on the Actin Structure.Probing the flexibility of tropomyosin and its binding to filamentous actin using molecular dynamics simulationsMultiscale implementation of infinite-swap replica exchange molecular dynamics.Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamicsGeneral trends of dihedral conformational transitions in a globular protein.Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter.Induced fit or conformational selection? The role of the semi-closed state in the maltose binding proteinDetermining Atomistic SAXS Models of Tri-Ubiquitin Chains from Bayesian Analysis of Accelerated Molecular Dynamics Simulations.Available Instruments for Analyzing Molecular Dynamics Trajectories.Non-active site mutations disturb the loop dynamics, dimerization, viral budding and egress of VP40 of the Ebola virus.Molecular Mechanism of Dopamine Transport by Human Dopamine Transporter.
P2860
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P2860
Implementation of Accelerated Molecular Dynamics in NAMD
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2011年の論文
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2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
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name
Implementation of Accelerated Molecular Dynamics in NAMD
@en
type
label
Implementation of Accelerated Molecular Dynamics in NAMD
@en
prefLabel
Implementation of Accelerated Molecular Dynamics in NAMD
@en
P2860
P356
P1476
Implementation of Accelerated Molecular Dynamics in NAMD
@en
P2093
Christopher B Harrison
P2860
P356
10.1088/1749-4699/4/1/015002
P577
2011-01-01T00:00:00Z