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Molecular Dynamics Simulation trajectory analysis for the Apo-Mpro. A): The Root-mean-square deviation (RMSD) (blue) in Å, Radius of Gyration (RoG) (orange) in Å, and Surface Accessible Surface Area (SASA) (gray) in Å2, versus the simulation time in ns. B): The total number of the H-bonds versus the simulation time. C): The per-residue Root-mean-square fluctuations (RMSF) in Å for the two chains of the dimeric Mpro.
