. Author manuscript; available in PMC: 2015 Apr 14.

Published in final edited form as: Biochemistry. 2010 Jul 27;49(29):6136–6142. doi: 10.1021/bi100540k

Table 1.

Relative Affinities (kcal/mol) of Alcohols with Respect to Water Binding to Wild-Type LUSH Protein^a

	butanol	propanol	ethanol	water
B3LYP/B1
gas	−2.54	−2.90	−1.76	0
sol^b	1.57	1.06	1.44	0
B3LYP/B2//B3LYP/B1
gas	−3.65	−3.48	−2.10	0
sol^b	0.18	0.39	0.73	0
M05-2X/B1
gas	3.83	1.56	1.42	0
sol^b	8.30	6.43	5.35	0
M05-2X/B2//M05-2X/B1
gas	4.20	2.15	1.79	0
sol^b	8.43	6.91	5.43	0

The model is shown in Figure 2. The energy zero is set to the binding energy of a water molecule to LUSH in a given level of theory. B1 = 6-31G(d), and B2 = 6-31+G(d,p).

SMD solvation model calculations on the gas-phase optimized geometries