Abstract
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.
Highlights
Nature harnesses transition metals to catalyze many different types of biological reactions that are crucial to life
Among the known nickel enzymes, four of them are involved in the processing of anaerobic gases, namely, H2, CO, CO2, and CH4, which have been proposed to be crucial to the origin of life [7]
We summarize the mechanistic studies on nickel enzymes by quantum chemical calculations
Summary
Nature harnesses transition metals to catalyze many different types of biological reactions that are crucial to life. Ni-dependent superoxide dismutase targets the toxic reactive oxygen species superoxide and catalyzes its conversion to O2 and H2 O2 [17]. All these enzymes belong to the oxidoreductase class, while the remaining three enzymes are involved in the hydrolysis of urea (urease) [10], the isomerization of methylglyoxal to lactate (glyoxylase I) [18], and the racemization of lactate (lactate racemase, or LarA) [19]. Understanding the reaction mechanisms of nickel-dependent enzymes is of fundamental and practical importance. Inorganics 2019, 7, x FOR PEER REVIEW preferentially adopt O/N-donor ligands Another important question is how the enzyme catalyzes. FOR PEER Name intermediatesInorganics for all 2019, elementary steps, quantum chemical calculations have proven to beenzymes
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