Table 1.

Results of calculated MM-PBSA energy terms and binding free energies of prototype and mutant systems

Spike	E vdw	E eel			-TS	G MM-PBSA
Prototype	−91.54 ± 0.22	−615.23 ± 0.90	667.81 ± 1.10	−10.10 ± 0.01	33.02 ± 0.04	−16.04 ± 0.05
V341I	−91.85 ± 0.85	−584,95 ± 5.67	640.29 ± 5.38	−9.91 ± 0.06	31.64 ± 0.26	−14.77 ± 0.83
F342L	−93.96 ± 0.56	−564.05 ± 6.68	627.49 ± 5.90	−10.43 ± 0.04	32.37 ± 0.22	−8.59 ± 0.85
N354D	−93.20 ± 0.63	−415.49 ± 3.40	476.86 ± 4.00	−10.36 ± 0.06	32.29 ± 0.14	−9.90 ± 1.17
N354D/D364Y	−93.19 ± 0.81	−584.45 ± 5.67	634.35 ± 4.27	−9.94 ± 0.08	32.39 ± 0.07	−20.84 ± 1.41
D364Y	−96.07 ± 0.24	−754.67 ± 1.89	797.13 ± 2.15	−10.61 ± 0.06	36.26 ± 0.03	−30.61 ± 0.47
V367F	−97.29 ± 0.43	−604.85 ± 3.1	657.86 ± 2.4	−10.45 ± 0.03	34.08 ± 0.21	−20.66 ± 1.3
R408I	−88.52 ± 0.93	−410.55 ± 2.13	468.19 ± 2.77	−10.12 ± 0.19	31.48 ± 0.26	−9.53 ± 0.55
A435S	−101.03 ± 0.65	−554.74 ± 3.41	614.91 ± 3.82	−11.03 ± 0.06	34.83 ± 0.16	−17.07 ± 0.35
W436R	−93.92 ± 0.71	−831.27 ± 5.51	884.57 ± 4.39	−10.41 ± 0.04	33.92 ± 0.17	−17.12 ± 1.51
G476S	−94.04 ± 0.67	−585.17 ± 3.49	643.48 ± 4.13	−10.55 ± 0.04	33.50 ± 0.18	−12.79 ± 1.22
V483A	−91.31 ± 0.58	−622.57 ± 6.54	673.45 ± 6.48	−10.69 ± 0.04	33.82 ± 0.15	−17.30 ± 1.57