Table 2.

Solvation Free Energy Contribution (kcal/mol) of Alcohols and Water Binding to Wild-Type LUSH Protein^a

	butanol	propanol	ethanol	water
B3LYP/B1
protein	−27.93	−27.93	−27.93	−27.93
ligand	−3.72	−3.88	−4.30	−8.27
complex	−27.83	−27.85	−27.51	−28.27
C – (P + L)b	3.82	3.96	4.73	7.93
B3LYP/B2//B3LYP/B1
protein	−29.25	−29.25	−29.25	−29.25
ligand	−4.43	−4.65	−5.18	−8.82
complex	−29.06	−29.32	−28.82	−29.62
C – (P + L)b	4.62	4.58	5.62	8.45
M05-2X/B1
protein	−30.00	−30.00	−30.00	−30.00
ligand	−4.26	−4.46	−4.91	−8.90
complex	−29.17	−29.77	−29.29	−29.34
C – (P + L)b	5.09	4.69	5.62	9.55
M05-2X/B2//M05-2X/B1
protein	−31.44	−31.44	−31.44	−31.44
ligand	−4.86	−5.09	−5.67	−9.23
complex	−30.49	−31.24	−30.71	−30.63
C – (P + L)b	5.82	5.29	6.41	10.05

^aSMD solvation model calculations on the gas-phase optimized geometries. B1 = 6-31G(d), and B2 = 6-31+G(d,p). A negative value indicates stabilization due to solvation.

^bComputed as complex – (protein + ligand).