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Article

Pathways of H2 toward the active site of [NiFe]-hydrogenase.

Biophysical journal - 15 Sept 2006

Teixeira Vitor H, Baptista António M, Soares Cláudio M

Abstract excerpt

Hydrogenases catalyze the reversible oxidation of molecular hydrogen (H(2)), but little is known about the diffusion of H(2) toward the active site. Here we analyze pathways for H(2) permeation using molecular dynamics (MD) simulations in explicit solvent. Various MD simulation replicates were done, to improve the sampling of the system states. H(2) easily permeates hydrogenase in every simulation and it moves...

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Identifiers

PMID: 16731562
DOI: 10.1529/biophysj.106.084376
PMCID: PMC1557583

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

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