TABLE 3.

PB/LRA free energies relative to the model compound

Residue*			MDFE†	Exp.
Thioredoxin Asp-26	−10.2(0.4)	−6.0(0.2)	−10.9(1.8)	−4.8‡
RNase A Asp14§	4.9(0.5)	0.7(0.2)	0.0(2.1)	>2.7¶
Thioredoxin Asp-20	−5.7(0.2)	−4.4(0.1)	−0.9(0.8)	0.0¶

^*Free energies in kcal/mol. The protein dielectric constant is Mean values over 100–200 MD structures are reported. Statistical uncertainty in parentheses. All values correspond to the 3-point pathway.

^†From Simonson et al. (2004).

^‡From Langstemo et al. (1991).

^§A correction of +1.1 kcal/mol () and +0.6 kcal/mol () has been added to the PB values, to take into account the protonation of other, solvent-exposed carboxylates (see text).

^¶From Forsyth et al. (2002).