Table 1.

The binding free energies and the energy components calculated by MM/GBSA (kcal/mol)

No.	ΔEvdw	ΔEele	ΔGGB	ΔGSA	ΔEele + ΔGGB	ΔEvdw + ΔGSA	ΔGcal	ΔΔGcal*
WT	−80.00 ± 0.16 †	−25.59 ± 0.35	33.97 ± 0.35	−9.87 ± 0.06	8.37 ± 0.00	−89.87 ± 0.22	−81.50 ± 0.46	0.00
Group 1
M46I	−77.43 ± 1.85	−24.01 ± 0.39	34.46 ± 0.37	−10.32 ± 0.64	10.44 ± 0.76	−87.74 ± 1.21	−77.30 ± 0.45	4.20
I54V	−82.99 ± 0.26	−25.38 ± 0.21	36.13 ± 0.16	−9.25 ± 0.57	10.74 ± 0.37	−92.24 ± 0.83	−81.50 ± 0.46	0.00
V82A	−75.98 ± 1.27	−24.67 ± 0.10	34.54 ± 0.13	−9.56 ± 0.00	9.87 ± 0.23	−85.54 ± 1.27	−75.67 ± 1.50	5.83
M46I/I54V	−83.26 ± 1.05	−22.01 ± 1.23	34.19 ± 1.44	−9.98 ± 0.06	12.18 ± 0.21	−93.24 ± 1.11	−81.06 ± 0.90	0.44
M46I/V82A	−70.84 ± 2.86	−24.92 ± 1.87	33.96 ± 1.40	−9.67 ± 1.43	9.04 ± 0.47	−80.52 ± 4.29	−71.48 ± 4.76	10.02
I54V/82A	−71.84 ± 0.64	−19.62 ± 0.92	31.08 ± 1.06	−9.82 ± 0.01	11.46 ± 0.13	−81.66 ± 0.63	−70.20 ± 0.77	11.30
M46I/I54V/V82A	−79.58 ± 0.91	−19.09 ± 0.17	29.89 ± 0.41	−8.92 ± 0.59	10.79 ± 0.24	−88.50 ± 0.33	−77.71 ± 0.08	3.79
Group 2
G73S	−78.79 ± 0.50	−24.76 ± 0.51	33.26 ± 0.14	−10.36 ± 0.67	8.50 ± 0.37	−89.15 ± 0.17	−80.65 ± 0.54	0.85
L90M	−80.56 ± 0.32	−27.13 ± 0.33	35.59 ± 0.06	−9.78 ± 0.06	8.46 ± 0.39	−90.33 ± 0.38	−81.87 ± 0.00	−0.37
G73S/L90M	−81.31 ± 0.37	−22.89 ± 0.19	33.01 ± 0.05	−9.80 ± 0.00	10.12 ± 0.24	−91.11 ± 0.38	−80.99 ± 0.14	0.51

^*ΔΔG _cal is the difference between the binding free energy of the mutated complex and that of the wild-type.

^†Standard deviations were estimated from two block average values.