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
Y. L. Weng, S. R. Naik, N. Dingelstad, S. Kalyaanamoorthy, A. Ganesan
This study uses molecular dynamics simulations and in silico mutagenesis to analyze ligand binding in SARS-CoV-2 Mpro, identifying key residues and a lateral pocket critical for enhancing ligand affinity.
bioRxiv · Oct 31, 2020Biophysics