Mechanism of H-2 metabolism on Fe-only hydrogenases

Z.P. Liu, Peijun Hu

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60 Citations (Scopus)


The metabolism of hydrogen (H-2 2H(+) + 2e(-)) constitutes a central process in the global biological energy cycle. Among all the enzymes that can mediate this process, Fe-only hydrogenases are unique in their particular high reactivity. Recently, some important progresses have been achieved. Following our previous paper [Z.-P. Liu and P. Hu, J. Am. Chem. Soc. 124, 5175 (2002)] that characterizes the individual redox state of the active site of Fe-only hydrogenase, in this work we have determined the feasible reaction pathways and energetics for the H-2 metabolism on the active site of Fe-only hydrogenases, using density functional theory. We show that H-2 metabolism possesses very low reaction barriers and a proximal base from a nearby protein plays an important role in H-2 metabolism. (C) 2002 American Institute of Physics.
Original languageEnglish
Pages (from-to)8177-8180
Number of pages4
JournalJournal of Chemical Physics
Volume117 (18)
Issue number18
Publication statusPublished - 08 Sep 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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