Computational studies have delivered valuable mechanistic insights into thiol Michael
additions, which are important C S bond‐forming reactions used in biological and …

Introduction Chagas disease (CD) imposes social and economic burdens, yet the available
treatments have limited efficacy in the disease's chronic phase and cause serious adverse …

SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus
responsible for the COVID-19 pandemic. This work is focused on exploring its proteolysis …

The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible
for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate …

We report the results of computational modeling of the reactions of the SARS-CoV-2 main
protease (MPro) with four potential covalent inhibitors. Two of them, carmofur and …

In the field of drug discovery, the nitrile group is well represented among drugs and
biologically active compounds. It can form both non-covalent and covalent interactions with …

The recent ascent of targeted covalent inhibitors (TCI) in drug discovery brings new
opportunities and challenges to quantum chemical reactivity calculations supporting …

We have used molecular dynamics (MD) simulations with hybrid quantum
mechanics/molecular mechanics (QM/MM) potentials to investigate the reaction mechanism …

Experimental evidence for enzymatic mechanisms is often scarce, and in many cases
inadvertently biased by the employed methods. Thus, apparently contradictory model …

Covalent inhibitors have been gaining increased attention in drug discovery due to their
beneficial properties such as long residence time, high biochemical efficiency, and …