A large number of enzymes need a metal ion to express their catalytic activity. Among the
different roles that metal ions can play in the catalytic event, the most common are their …

Nitrile hydratase (NHase, EC 4.2. 1.84) is one type of metalloenzyme participating in the
biotransformation of nitriles into amides. Given its catalytic specificity in amide production …

We present a new benchmark set of metalloenzyme model reaction energies and barrier
heights that we call MME55. The set contains 10 different enzymes, representing eight …

Flavoprotein monooxygenases catalyze reactions, including hydroxylation and epoxidation,
involved in the catabolism, detoxification, and biosynthesis of natural substrates and …

The nonstructural protein 12, known as RNA-dependent RNA polymerase (RdRp), is
essential for both replication and repair of the viral genome. The RdRp of SARS-CoV-2 has …

Dihydroxypridine dioxygenase (NicX) catalyzes an aromatic N-heterocylic ring opening. We
renew reaction mechanisms of NicX and discover a competitive dioxetane pathway …

The widespread application of neonicotinoid insecticides (NEOs) in agriculture causes a
series of environmental and ecological problems. Microbial remediation is a popular …

Biological trace metals are needed by all living organisms in very small quantities. They play
important roles in a variety of key cellular processes, resulting in a varying degree of …

In constructing finite models of enzyme active sites for quantum-chemical calculations,
atoms at the periphery of the model must be constrained to prevent unphysical …

Flavin monoxygenases (FMOs) are enzymes of increasing biotechnological (eg, crude oil
biodesulfurization) and pharmacological (eg, drug metabolism) interest that perform the …