Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms
Description
We report the results of computational modeling of the reactions of the SARS-CoV-2 main protease (M^(Pro)) with four potential covalent inhibitors. Two of them, carmofur and nirmatrelvir, have shown experimentally the ability to inhibit M^(Pro). Two
