Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease
Ernest Awoonor‐Williams, Abd Al‐Aziz A. Abu‐Saleh · Physical Chemistry Chemical Physics · 2021
This work employs rigorous absolute binding free energy calculations and QM/MM methods to calculate the total binding energy of two recently crystallized peptidomimetic covalent inhibitors of the SARS-CoV-2 M pro target.