. Author manuscript; available in PMC: 2013 Jan 23.

Published in final edited form as: Chembiochem. 2011 Dec 21;13(2):215–223. doi: 10.1002/cbic.201100600

Table 2.

Calculated and observed selectivities obtained using Eq. 5. ^[a]

system	$Δ Δ G_{bind, calc}^{T S}$ (R → S)	$Δ Δ G_{bind, \exp}^{T S}$ (R → S)	E_calc.	E_exp.
wt	−1.50 (S)	−0.83 (S)	12 (S)	4 (S)
mutant 3	1.41 (R)	1.80 (R)	11 (R)	20 (R)
mutant 4	−2.26 (S)	−2.00 (S)	43 (S)	28 (S)
mutant 9	2.71 (R)	1.70 (R)	91 (R)	17 (R)

^[a]

Energies in kcal/mol. The energy shift ΔG^TS ⁽^w⁾ (R → S) of Eq. 5, for the specific implementation of the dummy atoms was 0.39 kcal/mol.