Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease
COVID-19, the disease caused by the newly discovered coronavirus—SARS-CoV-2, has
created a global health, social, and economic crisis. As of mid-January 2021, there are over …
created a global health, social, and economic crisis. As of mid-January 2021, there are over …
[HTML][HTML] Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors
The ubiquitin–proteasome system is responsible for the degradation of proteins and plays a
critical role in key cellular processes. While the constitutive proteasome (cPS) is expressed …
critical role in key cellular processes. While the constitutive proteasome (cPS) is expressed …
Calculation of Absolute Protein-Ligand Binding Energies
M Bahadori - 2024 - repository.library.carleton.ca
The calculation of protein-ligand binding affinities requires accurate methods to predict the
relative potential energies of ligands. Here, we show the calculation of absolute protein …
relative potential energies of ligands. Here, we show the calculation of absolute protein …
Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease
E Awoonor-Williams - 2021 - chemrxiv.org
The main protease (Mpro) of the SARS-CoV-2 virus is an attractive therapeutic target for
develo** antivirals to combat COVID-19. Mpro is essential for the replication cycle of the …
develo** antivirals to combat COVID-19. Mpro is essential for the replication cycle of the …
[PDF][PDF] Modelling the reactivity of cysteine targeting covalent inhibitors
A Voice - 2021 - research-information.bris.ac.uk
Targeted covalent inhibitors (TCI) are compounds that are designed to exert their
therapeutic effect through the formation of a covalent bond with a biological target. In spite of …
therapeutic effect through the formation of a covalent bond with a biological target. In spite of …