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. Author manuscript; available in PMC: 2009 May 6.

Published in final edited form as: J Am Chem Soc. 2008 Jun 28;130(29):9492–9499. doi: 10.1021/ja8019214

Table 5.

FEP-DW Results for Optimization of the 4-Substituent X


X →	Y	ΔG_bound (kcal/mol)	ΔG_un (kcal/mol)	ΔΔG_b^a (kcal/mol)	σ^b
CN	Cl	1.53	0.34	1.19	0.13
Cl	F	1.22	−0.54	1.75	0.05
F	H	5.56	3.27	2.29	0.05
Cl	H	6.99	2.23	4.76	0.06
CH₃	H	5.49	3.88	1.61	0.12
CH₃CH₂	CH₃	−3.27	−1.93	−1.34	0.13
CH₃CH₂	OCH₃	−6.46	−4.91	−1.55	0.16
CF₃	CH₃	−10.01	−10.63	0.62	0.08
CH₃OCH₂	CH₃CH₂	0.79	−0.63	1.41	0.17

^a

Computed change in free energy of binding from FEP-DW calculations.

^b

Statistical uncertainties computed from eq 1.