Pathways of H2 toward the active site of [NiFe]-hydrogenase.
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ABSTRACT:
SUBMITTER: Teixeira VH
PROVIDER: S-EPMC1557583 | biostudies-literature | 2006 Sep
REPOSITORIES: biostudies-literature
Publications
Pathways of H2 toward the active site of [NiFe]-hydrogenase.
Teixeira Vitor H VH Baptista António M AM Soares Cláudio M CM
Biophysical journal 20060526 6
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 preferentially in channels. All H(2) molecules that reach the active site made their a ...[more]
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