Table 1.

The Binding free energy calculation by using MM/GBSA approach. All units are reported in kcal/mol.

Energy Terms	NTD-4A8 (Wuhan)	NTD-4A8 (Wuhan-glycosylated)	NTD-4A8 (Omicron)	NTD-4A8 (Omicron-glycosylated)
VDWAALS	−70.03	−58.67	−40.60	−30.75
EEL	−889.72	−566.13	−680.09	−147.76
EGB	925.33	599.49	702.82	162.15
ESURF	−10.48	−8.95	−7.13	−5.03
ΔG gas	−959.75	−624.81	−720.70	−178.52
ΔG solv	914.85	590.53	695.69	157.11
ΔG TOTAL	−44.90	−34.27	−25.00	−21.41
Energy Terms	RBD-ACE2 (Wuhan)	RBD-ACE2 (Wuhan-glycosylated)	RBD-ACE2 (Omicron)	RBD-ACE2 (Omicron-glycosylated)
VDWAALS	−61.44	−75.16	−80.22	−79.11
EEL	−646.68	−586.47	−1366.81	−1433.12
EGB	699.60	639.77	1425.86	1482.00
ESURF	−9.73	−11.42	−11.46	−12.67
ΔG gas	−708.13	−661.64	−1447.03	−1512.23
ΔG solv	689.86	628.34	1414.39	1469.32
ΔG TOTAL	−18.26	−33.29	−32.64	−42.91