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Article

O₂migration rates in [NiFe] hydrogenases. A joint approach combining free-energy calculations and kinetic modeling.

The journal of physical chemistry. B - 23 Jan 2014

Topin Jérémie, Diharce Julien, Fiorucci Sébastien, Antonczak Serge, Golebiowski Jérôme

Abstract excerpt

Hydrogenases are promising candidates for the catalytic production of green energy by means of biological ways. The major impediment to such a production is rooted in their inhibition under aerobic conditions. In this work, we model dioxygen migration rates in mutants of a hydrogenase of Desulfovibrio fructusovorans. The approach relies on the calculation of the whole potential of mean force for O2 migration...

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PMID: 24377375
DOI: 10.1021/jp4093964

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O₂migration rates in [NiFe] hydrogenases. A joint approach combining free-energy calculations and kinetic modeling.PMID 24377375Read ↗

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