Table 6.

Per-residue free energy for complexes between ligands and dimeric SARS-CoV2 M^pro and SARS-CoV M^pro (values kcal/mol).

Residue	Lig14sub1	Lig14Sub2	Lig15Sub2	Lig16Sub1	Lig16Sub2	Lig17Sub1	Lig17Sub2	∗Lig16Sub1	∗Lig16Sub2	∗Lig17Sub1
T25								−0.614
T26
L27					−0.662			−0.741
H41	−0.613		−2.124	−0.890	−1.138			−1.425	−0.757	−0.723
C44									−0.985
S/A∗46				−0.639	−0.699			−0.821	−0.604
D48									−0.848
M49			−2.513	−2.100	−2.211	−1.038	−2.367	−1.900	−2.314	−1.748
L50							−0.513		−0.875	−0.554
P52									−0.998
L141	−0.859	−0.750
N142	−0.654
G143								−0.710
C145	−0.598	−0.561					−0.663
H163		−2.762
M165	−1.787	−2.814	−0.647	−2.208	−3.300	−1.912	−1.979	−0.840	−1.234	−3.112
D166		−0.703								−1.830
L167				−0.700	−0.525	−0.850				−1.533
P168					−1.495	−2.062			−0.610	−1.946
H172		−0.549
D187					−1.562	−0.778	−0.885			−0.764
R188							−0.843	−0.599	−0.972
Q189		−0.709	−0.968		−1.951	−1.809	−0.785	−1.353	−1.069	−1.712
T190					−1.138	−0.782
A191						−1.398				−0.543
Q192										−0.514

Ondansetron = lig14, lemborexant = lig15, lopinavir = lig16, and ritonavir = lig17. ∗denotes complexes between dimeric SARS-CoV M^pro with lopinavir (lig16∗) and ritonavir (lig17∗). Sub1 and Sub2 denote subunit 1 or 2 of dimeric SARS-CoV2 M^pro or SARS-CoV M^pro.