Table 2.

Cavity analysis for the predicted complex of RAI-S-37-bound SARS-CoV-2 RdRp. The total energy (kcal/mol) is the sum of van der Waals, electrostatic, polar solvation, and non-polar solvation. The residues are ranked by total energy. Only residues with binding energy greater than 0.5 kcal/mol are shown.

Residue	van der Waals	Electrostatic	Polar solvation	Non-polar solvation	Total
G616	−0.31	−1.20	0.06	−0.01	−1.47
D761	−0.70	−12.41	12.01	−0.24	−1.34
K798	−0.43	−3.28	2.57	−0.13	−1.27
W617	−1.45	−1.31	1.60	−0.09	−1.24
W800	−1.09	−0.09	0.08	−0.07	−1.18
D618	−2.73	0.74	1.42	−0.36	−0.92
S814	−1.47	0.15	0.82	−0.31	−0.81
E811	−2.52	−8.50	10.69	−0.42	−0.75
S549	−0.58	−0.71	0.70	−0.13	−0.72
C799	−0.55	0.04	−0.19	−0.01	−0.71
A550	−0.47	−0.43	0.44	−0.08	−0.55