Table 5.

MM-PBSA binding free energies (kcal/mol) and their energy components for α-MGS/β-CD complexes at different EtOH concentrations.

		EtOH concentration (% v/v)
		0%	5%	15%	30%	60%	100%
ΔEele		−4.61 ± 2.67	−4.30 ± 2.35	−4.99 ± 3.07	−8.69 ± 4.50	−10.17 ± 4.35	−10.20 ± 3.84
ΔEvdW		−37.04 ± 1.93	−37.46 ± 2.55	−36.14 ± 2.53	−28.36 ± 4.43	−26.98 ± 4.10	−22.39 ± 3.72
ΔEMM	(1)	−41.65 ± 3.22	−41.76 ± 3.59	−41.13 ± 4.02	−37.05 ± 5.77	−37.15 ± 5.80	−32.58 ± 5.41
ΔGnsolv		−4.53 ± 0.17	−4.49 ± 0.21	−4.48 ± 0.20	−4.01 ± 0.31	−3.91 ± 0.30	−3.54 ± 0.32
ΔGpsolv		23.83 ± 3.80	23.03 ± 3.75	22.21 ± 4.10	18.51 ± 3.57	18.86 ± 3.53	16.70 ± 2.95
ΔGsolv	(2)	19.30 ± 3.72	18.54 ± 3.64	17.73 ± 3.99	14.50 ± 3.42	14.94 ± 3.39	13.16 ± 2.75
ΔGpsolv + Eele		19.22 ± 3.00	18.73 ± 3.13	17.22 ± 3.17	9.83 ± 3.3	8.68 ± 3.19	6.50 ± 3.18
ΔGnsolv + EvdW		−41.57 ± 2.10	−41.95 ± 2.76	−40.62 ± 2.73	−32.37 ± 4.74	−30.89 ± 4.40	−25.93 ± 4.04
−TΔS	(3)	13.29 ± 2.72	13.00 ± 2.73	12.88 ± 2.92	13.04 ± 2.44	13.31 ± 3.10	12.46 ± 2.51
ΔGbind (1)+(2)+(3)		−9.06 ± 2.87	−10.21 ± 2.84	−10.51 ± 2.93	−9.51 ± 3.19	−8.90 ± 3.56	−6.96 ± 3.14