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Theoretical Studies of Nickel-Dependent Enzymes

Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden
School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China
School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Author to whom correspondence should be addressed.
Inorganics 2019, 7(8), 95;
Received: 10 June 2019 / Revised: 19 July 2019 / Accepted: 23 July 2019 / Published: 29 July 2019
(This article belongs to the Special Issue Bioinorganic Chemistry of Nickel)
The advancements of quantum chemical methods and computer power allow detailed mechanistic investigations of metalloenzymes. In particular, both quantum chemical cluster and combined QM/MM approaches have been used, which have been proven to successfully complement experimental studies. This review starts with a brief introduction of nickel-dependent enzymes and then summarizes theoretical studies on the reaction mechanisms of these enzymes, including NiFe hydrogenase, methyl-coenzyme M reductase, nickel CO dehydrogenase, acetyl CoA synthase, acireductone dioxygenase, quercetin 2,4-dioxygenase, urease, lactate racemase, and superoxide dismutase. View Full-Text
Keywords: nickel enzymes; reaction mechanism; quantum chemical calculations nickel enzymes; reaction mechanism; quantum chemical calculations
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MDPI and ACS Style

Siegbahn, P.E.M.; Chen, S.-L.; Liao, R.-Z. Theoretical Studies of Nickel-Dependent Enzymes. Inorganics 2019, 7, 95.

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