Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …

The present article reviews published efforts to study acetylcholinesterase and
butyrylcholinesterase structure and function using computer-based modeling and simulation …

First-principles quantum mechanical/molecular mechanical (QM/MM)-free energy
calculations have been performed to uncover how uricase catalyzes metabolic reactions of …

Compared with naturally occurring enzymes, computationally designed enzymes are usually
much less efficient, with their catalytic activities being more than six orders of magnitude …

It is particularly challenging to develop a truly effective pharmacotherapy for cocaine use
disorder (CUD) treatment. Accelerating cocaine metabolism via hydrolysis at cocaine …

Cocaine is a widely abused, hepatotoxic drug without an FDA-approved pharmacotherapy
specific for cocaine addiction or overdose. It is recognized as a promising therapeutic …

A combined computational and experimental study has been carried out to explore and test
a quantitative correlation relationship between the relative catalytic efficiency (RCE) of …

As well known, cocaine induces stimulant effects and dopamine transporter (DAT) trafficking
to the plasma membrane of dopaminergic neurons. In the present study, we examined …

It has been known that cocaine produces its toxic and physiological effects through not only
cocaine itself, but also norcocaine formed from cocaine oxidation catalysed by microsomal …

Butyrylcholinesterase (BChE) is an enzyme with broad substrate and ligand specificities and
may function as a generalized bioscavenger by binding and/or hydrolyzing various …