. Author manuscript; available in PMC: 2016 May 1.

Published in final edited form as: Biochim Biophys Acta. 2014 Sep 6;1850(5):966–971. doi: 10.1016/j.bbagen.2014.08.018

Table 2.

Computed relative free energies of binding using FEP/REST in MCPRO and Desmond.

R	MCPRO (kcal/mol)^a		Desmond (kcal/mol)^b		EC₅₀ (μM)^c
R	WT	Y181C	WT	Y181C	WT	Y181C
Me	0.00	0.00	0.00	0.00	0.011	0.210
Et	−0.74	−2.28	−0.58	−0.65	0.0013	0.0069
Pr	0.69	−1.60	−0.75	−1.11	–	–
i-Pr	0.14	−4.40	−0.78	−1.75	0.0052	0.0072
OEt	3.15	0.01	0.37	0.10	0.028	0.048
CH₂OMe	1.72	1.02	1.50	0.97	0.0036	0.690
t-Bu	0.73	−3.39	−0.43	−1.90	–	–

From Ref. [8]. The estimated statistical uncertainties range from 0.08 (Et) to 0.22 kcal/mol (OEt).

Statistical uncertainties range from 0.06 (Et) to 0.11 kcal/mol (OEt).

From Ref. [27].