Fig. 7. Conformational analysis of ligand–protein complex at SARS-CoV-2 Mpro binding site across selected trajectories. (A) BIS; (B) CAR; (C) NEB; (D) N3 reference ligand. Protein is represented in green, orange, yellow, and red cartoon 3D-representation corresponding to 0 ns, 20 ns, 60 ns, and/or 100 ns extracted frames, respectively. The key binding residues (lines), ligands (sticks), and hydrophilic interactions (hydrogen bonding as dashed lines), are all presented in colors corresponding to their respective extracted frame.