Fig. 6. Detail of the M06-2X/6-31+G(d,p)/MM optimized structures of E:I, E(+/−):I and E-I appearing along the inhibition process of Mpro by compound B1 (a) and compound B2 (b). Carbon atoms of the inhibitors are shown in green while those of the catalytic residues Cys145 and His41 are in blue. Key distances are in Å.
