Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity.
Scientific Reports
Weng, Ying Li YL; Naik, Shiv Rakesh SR; Dingelstad, Nadia N; Lugo, Miguel R MR; Kalyaanamoorthy, Subha S; Ganesan, Aravindhan A