Table 2.

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

	ΔEvdw	ΔEele	ΔGGB	ΔGSA	ΔEele + ΔGGB	ΔEvdw + ΔGSA	ΔGcal	ΔΔGcal*
Wild	−41.90 ± 0.04 †	−3.75 ± 0.50	17.62 ± 0.23	−4.92 ± 0.03	13.88 ± 0.27	−46.81 ± 0.01	−32.94 ± 0.26	0.00
G190A	−39.67 ± 0.27	−1.82 ± 0.48	16.47 ± 0.42	−4.90 ± 0.02	14.64 ± 0.06	−44.57 ± 0.25	−29.92 ± 0.18	3.02
K103N	−42.57 ± 0.13	−3.59 ± 0.13	18.83 ± 0.02	−4.87 ± 0.01	15.24 ± 0.15	−47.46 ± 0.14	−32.22 ± 0.29	0.72
V106A	−41.31 ± 0.27	−5.31 ± 0.95	18.25 ± 0.49	−4.87 ± 0.02	12.94 ± 0.46	−46.18 ± 0.26	−33.24 ± 0.72	−0.30
Y181C	−41.53 ± 0.56	−6.47 ± 0.46	19.73 ± 0.22	−4.92 ± 0.02	13.62 ± 0.24	−46.45 ± 0.58	−33.19 ± 0.34	−0.25
Y188C	−39.42 ± 0.27	−4.28 ± 0.92	19.21 ± 0.73	−5.11 ± 0.00	14.92 ± 0.18	−44.53 ± 0.27	−29.61 ± 0.09	3.33

^*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.