Table 3.

Predicted experimental values and comparative binding free energies for wild-type and alanine mutants.

Systems	Isothermal titration microcalorimetry results				MM-GBSA
	Ka(x104 M−1)	−∆G (kcal mol−1)	−∆H (kcal mol−1)	−T∆S (kcal mol−1)	Pre-MD (kcal mol−1)	Post-MD (kcal mol−1)
Wild-type	22.4 ± 1.6	7.3	14.2 ± 0.2	6.9	−29.71	−26.61
H44A	—	—	—	—	−29.97	−21.70
H47A	2.46 ± 0.11	6.0	7.2 ± 0.2	1.2	−28.56	−20.76
N69A	9.1 ± 0.4	6.8	13.0 ± 0.23	6.1	−30.39	−22.33
Q72A	13.2 ± 0.29	7.0	13.1 ± 0.46	6.2	−32.00	−27.28
K160A	0.45 ± 0.02	5.0	8.4 ± 0.3	3.4	−25.24	−17.93
Q164A	13.2 ± 0.29	7.0	17.3 ± 0.1	10.3	−30.49	−26.47

“—”: not predicted.