Table 2. Force Field Sensitivity of the Δg(1 → 0) Free Energy Estimatora.
| Amoeba | Amber99sb | Charmm | Charmm (rigorous MDFE) | |
|---|---|---|---|---|
| solution | 260.4 (0.9) | 227.8 (1.4) | 228.8 (1.3) | |
| ON-aIF2 | 260.4 (0.2) | 231.0 (1.0) | 234.6 (3.1) | |
| OFF-aIF2 | 256.5 (2.0) | 223.7 (2.3) | 227.9 (0.2) | |
| ON/solution difference | 0.1 (0.9) | 3.2 (1.7) | 5.8 (3.4) | 2.2 |
| OFF/solution difference | –3.8 (2.2) | –4.0 (2.7) | –0.9 (1.3) | –2.2 |
| ON/OFF difference | 3.9 (2.0) | 7.3 (2.5) | 2.7 (3.1) |
a
Free energies in kcal/mol. Values in parentheses are the uncertainty, estimated for the upper values (solution, ON, OFF) as the difference between the results from the first and second halves of each ensemble of structures. For the lower values (differences between states), the uncertainty is estimated by propagation of the individual uncertainties of each state.