Quantum chemical approaches to [NiFe] hydrogenase
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Vaissier17EB.pdf
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1.51 MB
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Adobe PDF
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Author(s)
Vaissier, Valerie
Van Voorhis, Troy
Date Issued
May 2017
Journal
Essays In Biochemistry
Publisher
Portland Press
Citation
Vaissier, Valerie and Troy Van Voorhis. “Quantum Chemical Approaches to [NiFe] Hydrogenase.” Essays In Biochemistry 61, 2 (May 2017): 293–303 © 2017 The Author(s)
Version
Author's final manuscript
Abstract
The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1042/EBC20160079
