A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
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Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewThe role of water in activation mechanism of human N-formyl peptide receptor 1 (FPR1) based on molecular dynamics simulationsMolecular mechanics of the alpha-actinin rod domain: bending, torsional, and extensional behaviorPreconfiguration of the antigen-binding site during affinity maturation of a broadly neutralizing influenza virus antibody.Structural and computational studies of the Staphylococcus aureus sortase B-substrate complex reveal a substrate-stabilized oxyanion hole.Atomic Basis for the Species-specific Inhibition of V Integrins by Monoclonal Antibody 17E6 Is Revealed by the Crystal Structure of V 3 Ectodomain-17E6 Fab ComplexSequence context induced antimicrobial activity: insight into lipopolysaccharide permeabilizationDiscovery and characterization of pseudocyclic cystine-knot α-amylase inhibitors with high resistance to heat and proteolytic degradationDouble GC:GC mismatch in dsDNA enhances local dynamics retaining the DNA footprint: a high-resolution NMR studyStructure and dynamic behavior of Toll-like receptor 2 subfamily triggered by malarial glycosylphosphatidylinositols of Plasmodium falciparumLipid receptor S1P₁ activation scheme concluded from microsecond all-atom molecular dynamics simulationsMembrane interaction of bound ligands contributes to the negative binding cooperativity of the EGF receptorDevelopment of an improved four-site water model for biomolecular simulations: TIP4P-EwInsights into the folding and unfolding processes of wild-type and mutated SH3 domain by molecular dynamics and replica exchange molecular dynamics simulations.Molecular dynamics approach to probe PKCβII-ligand interactions and influence of crystal water molecules on these interactions.Structural Models for the Design of PKMzeta Inhibitors with Neurobiological Indications.Solvent effect on the folding dynamics and structure of E6-associated protein characterized from ab initio protein folding simulations.Event detection and sub-state discovery from biomolecular simulations using higher-order statistics: application to enzyme adenylate kinase.Starting-structure dependence of nanosecond timescale intersubstate transitions and reproducibility of MD-derived order parameters.Molecular basis for pseudokinase-dependent autoinhibition of JAK2 tyrosine kinase.EGFR oligomerization organizes kinase-active dimers into competent signalling platformsMicrosecond kinetics in model single- and double-stranded amylose polymers.First pharmacophore model of CCR3 receptor antagonists and its homology model-assisted, stepwise virtual screening.Is N-acetyl-D-glucosamine a rigid 4C1 chair?The α-subunit regulates stability of the metal ion at the ligand-associated metal ion-binding site in β3 integrins.Allosteric response and substrate sensitivity in peptide binding of the signal recognition particle.Novel G-quadruplex stabilizing agents: in-silico approach and dynamics.Ab initio modeling and experimental assessment of Janus Kinase 2 (JAK2) kinase-pseudokinase complex structure.The interaction of vinculin with actin.How IGF-1 activates its receptor.Allosteric activation of apicomplexan calcium-dependent protein kinases.Depletion of M. tuberculosis GlmU from Infected Murine Lungs Effects the Clearance of the Pathogen.Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutationsMechanism of potassium ion uptake by the Na(+)/K(+)-ATPase.Light-triggered beta-hairpin folding and unfoldingSimulations of the p97 complex suggest novel conformational states of hydrolysis intermediatesRegulation of RAS oncogenicity by acetylation.The Human Mixed Lineage Leukemia 5 (MLL5), a Sequentially and Structurally Divergent SET Domain-Containing Protein with No Intrinsic Catalytic Activity.Localized lipid packing of transmembrane domains impedes integrin clustering.Transitions to catalytically inactive conformations in EGFR kinase
P2860
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P2860
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
description
2001 nî lūn-bûn
@nan
2001 թուականին հրատարակուած գիտական յօդուած
@hyw
2001 թվականին հրատարակված գիտական հոդված
@hy
2001年の論文
@ja
2001年論文
@yue
2001年論文
@zh-hant
2001年論文
@zh-hk
2001年論文
@zh-mo
2001年論文
@zh-tw
2001年论文
@wuu
name
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@ast
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@en
type
label
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@ast
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@en
prefLabel
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@ast
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@en
P2093
P2860
P3181
P1476
A fast SHAKE algorithm to solv ...... molecular dynamics simulations
@en
P2093
Philippe H. H�nenberger
Vincent Kr�utler
Wilfred F. van Gunsteren
P2860
P304
P3181
P356
10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V
P577
2001-01-01T00:00:00Z