Figure 6
From: Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
(A) FMO–RIMP2/PCM interaction energy profile of rubraxanthone binding at Mpro active site. Energy decomposition analysis (PIEDA) and total interaction energy (PIETotal) are presented as stacked bar graph and grid map, respectively. Key residues of top five complexes exhibiting PIE < − 1 kcal/mol are labelled. (B) Ligand binding distribution in active site, as determined from 100 ns MD simulation, and corresponding dcom is plotted over time.
