Table 1. Solvation Free Energies in Water and n-Octanol (ΔGwat and ΔGoct, kcal mol–1) and the Resulting n-Octanol/Water Partition Free Energies (ΔGoct/wat, kcal mol–1), Calculated by SMD (M062X Functional), MD/FEP, and MDEC Methods (2016H66 Force Field).
| ΔGwat |
ΔGoct |
ΔGoct/wat |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| MD/FEP | MDEC | SMD | MD/FEP | MDEC | SMD | MD/FEP | MDEC | SMD | |
| 1 | –4.0 | –4.1 | –4.5 | –10.6 | –12.9 | –7.9 | –6.6 | –8.8 | –3.4 |
| 2′ | –82.7 | –67.2 | –67.6 | –54.7 | –58.7 | –60.1 | 28.0 | 8.5 | 7.5 |
| –39.7a | –26.5a | 13.2a | |||||||
| 3 | 7.1 | –4.1 | –11.2 | –19.7 | –36.0 | –28.3 | –26.8 | –31.9 | –17.1 |
| 4 | –4.2 | –4.6 | –5.4 | –12.0 | –15.6 | –9.8 | –7.8 | –11.0 | –4.4 |
a
Atomic charges scaled by 0.7.