TABLE 2.
Protonation free energies from PB/LRA and MDFE
| Residue* | Pathway† |  |
 |
MDFE‡ |
|---|---|---|---|---|
| 2-point | 62.1(0.3) | 63.8(0.2) | – | |
| Thioredoxin Asp-26 | 1-point | 50.5(0.7) | 59.5(0.4) | – |
| 3-point | 56.3(0.4) | 61.7(0.2) | 49.3(1.6) | |
| RNase A Asp-14 | 3-point | 70.3(0.5) | 67.8(0.2) | 59.4(2.0) |
| Thioredoxin Asp-20 | 3-point | 60.8(0.2) | 63.3(0.1) | 59.6(0.6) |
| Model | 3-point | 66.5(0.1) | 67.7(0.1) | 60.5(0.6) |
*
Free energies in kcal/mol. The protein dielectric constant is 
Mean values over 100–200 MD structures are reported. Statistical uncertainty in parentheses.
†
The “2-point”, “1-point” values correspond, respectively, to Eqs. 9 and 10. The “3-point” values are obtained by applying Eq. 9 twice, to connect the “reactant”, “midpoint”, and “product” states.
‡
From Simonson et al. (2004).