Journal of computational chemistryHydrogenaseProtonsQuantum TheoryThermodynamicsDesulfovibrio
Addressing Long-Standing Challenges in Computational Enzymology With Large QM-Cluster Models of the [Ni, Fe]-Hydrogenase Proton Transfer.
Tejaskumar A Suhagia, Qianyi Cheng, Thomas J Summers, Makenzie C Griffing, Nathan J DeYonker
Published: 202510.1002/jcc.70234
Abstract
Hydrogenase enzymes play a crucial role in generating energy for microorganisms by catalyzing the reversible oxidation of molecular hydrogen to protons. This catalytic mechanism has been well studied using computational models of varying complexity,…
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