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. 2021 May 24;157:104954. doi: 10.1016/j.micpath.2021.104954

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Fig. 4 — Molecular dynamic simulation trajectory analysis of SARS-CoV-2 M^pro protein and protein-ligand complexes during 100 ns simulation (A) RMSD of solvated SARS-CoV-2 M^pro protein, M^pro-lopinavir and M^pro-quercetin-3-rutinoside-7-glucoside complex during 100 ns MD simulation (B) RMSF values of M^pro protein, M^pro-lopinavir and M^pro-quercetin-3-rutinoside-7-glucoside complex (C) Rg during 100 ns MD simulation of M^pro protein, M^pro-lopinavir and M^pro-quercetin-3-rutinoside-7-glucoside complex. (D) SASA during 100 ns MD simulation of M^pro protein, M^pro-lopinavir and M^pro-quercetin-3-rutinoside-7-glucoside complex. Unbound protein parameters are depicted in black color. Parameters for M^pro-lopinavir complex and M^pro-quercetin-3-rutinoside-7-glucoside complex are represented in red and green color respectively.