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

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 …

It has been over a century since Carlos Chagas discovered the Trypanosoma cruzi (T. cruzi)
as the causative agent of Chagas disease (CD), a neglected tropical disease with several …

The development of reliable ways of predicting the binding free energies of covalent
inhibitors is a challenge for computer-aided drug design. Such development is important, for …

Abstract Chagas disease and Human African Trypanosomiasis (HAT) are caused by
Trypanosoma cruzi and T. brucei parasites, respectively. Cruzain (CRZ) and Rhodesain …

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 …

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

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

Chagas disease affects millions of people in Latin America. This disease is caused by the
protozoan parasite Trypanossoma cruzi. The cysteine protease cruzain is a key enzyme for …