Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors

The quantum mechanical/molecular mechanical (QM/MM) hybrid calculations are employed to determine the regiospecificity, as well as the inhibition potency of epoxide- and aziridine-based inhibitors that are involved in the inhibition of various cysteine proteases.