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Trajectories (100 ns) from MD simulations of Mpro dimer complexes with ligands 89–00, 89–07, 89–32, 89–38, and reference compound ML188 bound to the active site of the dimer A-chain. (A) Rg of dimer complexes. (B) RMSD-Cα of A-chain complexes. (C) RMSD-Ligand: movement of the ligand relative to the A-chain. Trajectory colors: magenta, 89–00; green, 89–07; blue, 89–32; dark blue, 89–38; and orange, ML188.
