机译:Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2
Univ Texas Dallas;
MOLECULAR-ORBITAL METHODS; BINDING FREE-ENERGY; GAUSSIAN-TYPE BASIS; BASIS-SETS; INITIAL CONFIGURATIONS; COMPLEX-SYSTEMS; FORCE-FIELDS; INHIBITORS; COVALENT; DYNAMICS;