Table 7. Results of the FEP and IFST Calculations Compared to Experimenta.
| solute | thermodynamic quantity | expt (kcal/mol) | FEP prediction (kcal/mol) | IFST prediction (kcal/mol) |
|---|---|---|---|---|
| acetamide | ΔG | –9.7 | –8.3 ± 0.0 | –7.2 |
| ΔH | –16.3 | –14.7 | ||
| –TΔS | 6.6 | 7.4 | ||
| benzene | ΔG | –0.8 | 0.3 ± 0.1 | 1.3 |
| ΔH | –7.1 | –7.4 | ||
| –TΔS | 6.3 | 8.8 | ||
| isobutane | ΔG | 2.3 | 3.1 ± 0.1 | 3.2 |
| ΔH | –4.8 | –5.1 | ||
| –TΔS | 7.1 | 8.3 | ||
| methane | ΔG | 2.0 | 2.5 ± 0.0 | 2.1 |
| ΔH | –2.7 | –2.5 | ||
| –TΔS | 4.8 | 4.5 | ||
| methanol | ΔG | –5.1 | –4.6 ± 0.0 | –3.5 |
| ΔH | –10.3 | –10.0 | ||
| –TΔS | 5.2 | 6.5 | ||
| N-methylacetamide | ΔG | –10.1 | –6.8 ± 0.0 | –6.3 |
| ΔH | –17.1 | –14.9 | ||
| –TΔS | 7.0 | 8.6 |
a
The experimental hydration enthalpy, entropy, and free energy for the six solutes, along with the predictions of FEP and IFST. The statistical errors are reported for the FEP calculations.