Ligand diffusion in globins: simulations versus experiment.
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Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamicsLigand Migration in the Apolar Tunnel of Cerebratulus lacteus Mini-HemoglobinBlocking the Gate to Ligand Entry in Human HemoglobinTunnels modulate ligand flux in a heme nitric oxide/oxygen binding (H-NOX) domainDetermination of ligand pathways in globins: apolar tunnels versus polar gates.Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7Internal water and microsecond dynamics in myoglobinFunctional consequences of the open distal pocket of dehaloperoxidase-hemoglobin observed by time-resolved X-ray crystallography.Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations.Solvation and cavity occupation in biomolecules.Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation.Oxygen diffusion pathways in a cofactor-independent dioxygenase.Exploration of gated ligand binding recognizes an allosteric site for blocking FABP4-protein interaction.A computational study of water and CO migration sites and channels inside myoglobin.The quest for a functional substrate access tunnel in FeFe hydrogenase.Privileged Electrophile Sensors: A Resource for Covalent Drug Development.A quantitative model for oxygen uptake and release in a family of hemeproteins.Effects of mutations on the molecular dynamics of oxygen escape from the dimeric hemoglobin of Scapharca inaequivalvis.Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations.An atomistic view on human hemoglobin carbon monoxide migration processes.Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water moleculesMultiphoton absorption of myoglobin-nitric oxide complex: relaxation by D-NEMD of a stationary state.Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport.On the role of thermal backbone fluctuations in myoglobin ligand gate dynamics.Molecular dynamics study of hell's gate globin I (HGbI) from a methanotrophic extremophile: oxygen migration through a large cavity.A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase.Atomic resolution mechanism of ligand binding to a solvent inaccessible cavity in T4 lysozyme.
P2860
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P2860
Ligand diffusion in globins: simulations versus experiment.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 29 January 2010
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
@cs
name
Ligand diffusion in globins: simulations versus experiment.
@en
Ligand diffusion in globins: simulations versus experiment.
@nl
type
label
Ligand diffusion in globins: simulations versus experiment.
@en
Ligand diffusion in globins: simulations versus experiment.
@nl
prefLabel
Ligand diffusion in globins: simulations versus experiment.
@en
Ligand diffusion in globins: simulations versus experiment.
@nl
P2860
P1476
Ligand diffusion in globins: simulations versus experiment.
@en
P2093
P2860
P304
P356
10.1016/J.SBI.2010.01.002
P577
2010-01-29T00:00:00Z