Vicent Moliner

TL;DR: The resulting free energy landscape of the process provides valuable information on the species appearing along the reaction path and suggests that the mechanism of action of this enzyme, taking place in four steps, slightly differs from that of other cysteine proteases.

TL;DR: This tutorial review shows how the methods and techniques of computational chemistry have been applied to the understanding of the physical basis of the rate enhancement of chemical reactions by enzymes, and tries to give a unified view, where a preorganized enzyme active site, prepared to stabilise the TS, also favours those reactive conformations geometrically closer to the TS.

TL;DR: A combination of experimental results, quantum mechanics/molecular mechanics simulations, and theoretical analyses identify the origins of the observed differences in reactivity on isotopic substitution of dihydrofolate reductase from Escherichia coli.

TL;DR: In this article, a simple but efficient way to obtain corrected quantum mechanics/molecular mechanics (QM/MM) potentials of mean force (PMF) for chemical processes in condensed media is proposed.

TL;DR: QM/MM modelling of the mechanism of inhibition of Mpro by two new, synthetically accessible N3-analogues as potential inhibitors indicates that both may be promising candidates as drug leads against COVID-19, one as an irreversible inhibitor and one as a potential reversible inhibitor.