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. Author manuscript; available in PMC: 2014 Feb 15.

Published in final edited form as: Bioorg Med Chem Lett. 2012 Dec 12;23(4):1110–1113. doi: 10.1016/j.bmcl.2012.11.115

Table 1.

MC/FEP Results for Relative Free Energies of Binding (kcal/mol).


R	Wild-Type		Tyr181Cys
R	ΔΔ G_b	σ^a	ΔΔG_b	σ^a
H	0.0	0.0	0.0	0.0
F	0.03	0.07	−0.14	0.05
Cl	−2.38	0.08	−2.33	0.07
Clx^b	−3.33	0.09	−3.09	0.08
Me	−4.11	0.11	−4.72	0.11
Et	−5.71	0.19	−7.62	0.18
Pr	−4.34	0.24	−9.18	0.25
i-Pr	−4.93	0.26	−10.17	0.23
(R)-s-Bu	−3.46	0.34	−8.25	0.34
(S)-s-Bu	−2.55	0.34	−7.59	0.29
t-Bu	−3.90	0.35	−8.87	0.30
OMe	−4.11	0.30	−4.73	0.28
OEt	−3.14	0.30	−6.07	0.30

^a

± σ is the computed uncertainty in ΔΔG_b.

^b

Includes an extra point charge on Cl to enable halogen bonding; see ref. 14.