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Article

Multiscale simulation reveals multiple pathways for H2 and O2 transport in a [NiFe]-hydrogenase.

Journal of the American Chemical Society - 16 Mar 2011

Wang Po-hung, Best Robert B, Blumberger Jochen

Abstract excerpt

Hydrogenases are enzymes that catalyze the reversible conversion of hydrogen molecules to protons and electrons. The mechanism by which the gas molecules reach the active site is important for understanding the function of the enzyme and may play a role in the selectivity for hydrogen over inhibitor molecules. Here, we develop a general multiscale molecular simulation approach for the calculation of diffusion...

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Identifiers

PMID: 21341658
DOI: 10.1021/ja109712q

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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