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Snapshots of 100 ns trajectory of α-ketoamide 13b and amoxicillin bound to SARS-CoV-2 Mpro. Protomer A and B are shown as blue and silver respectively. (A) α-ketoamide 13b bound to chain A and B are depicted in yellow and red respectively. (B) Amoxicillin bound to chain A at the start of the trajectory is shown in green, and (C) bound to chain B is purple. (A) and (B) depict respective final frames of the protein-ligand complex, while (C) depicts snapshots along the trajectory.
