Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.
about
Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewCrystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31Substrate tunnels in enzymes: structure-function relationships and computational methodologyCAVER 3.0: a tool for the analysis of transport pathways in dynamic protein structuresSubstrate specificity of haloalkane dehalogenases.Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates.CAVER Analyst 1.0: graphic tool for interactive visualization and analysis of tunnels and channels in protein structures.Kinetics of binding of fluorescent ligands to enzymes with engineered access tunnels.Gates of enzymes.The quest for a functional substrate access tunnel in FeFe hydrogenase.Haloalkane dehalogenases: biotechnological applications.Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations.A Hidden Active Site in the Potential Drug Target Mycobacterium tuberculosis dUTPase Is Accessible through Small Amplitude Protein Conformational Changes.Enhanced sampling simulations to construct free-energy landscape of protein-partner substrate interaction.A single mutation in a tunnel to the active site changes the mechanism and kinetics of product release in haloalkane dehalogenase LinB.Crystallization and crystallographic analysis of the Rhodococcus rhodochrous NCIMB 13064 DhaA mutant DhaA31 and its complex with 1,2,3-trichloropropane.Retinal release from opsin in molecular dynamics simulations.Ligand release mechanisms and channels in histone deacetylases.Reactive oxygen species leave a damage trail that reveals water channels in Photosystem II.Putative binding sites, and pathways to them, for amidine and guanidine current inhibitors on acid-sensing ion channels (ASIC). A theoretical approach with hASIC1a homology model.Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways.Understanding How H-NOX (Heme Nitric Oxide/Oxygen) domain works needs first clarifying how diatomic gases are relocated inside this sensing protein. A molecular-mechanics approach.Tracking the route of molecular oxygen in O2-tolerant membrane-bound [NiFe] hydrogenase.Memetic algorithms for ligand expulsion from protein cavities.Computational Approaches for Studying Drug Binding Kinetics
P2860
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P2860
Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.
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-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
2009年學術文章
@zh-hant
name
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@en
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@nl
type
label
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@en
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@nl
prefLabel
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@en
Pathways and mechanisms for pr ...... olecular dynamics simulations.
@nl
P2093
P50
P1476
Pathways and mechanisms for pr ...... molecular dynamics simulations
@en
P2093
Ivana Kuta-Smatanova
Jan Dohnalek
Martina Pavlova
Michal Kuty
Petr Kulhanek
Tana Koudelakova
P304
P356
10.1016/J.JMB.2009.06.076
P407
P50
P577
2009-07-03T00:00:00Z