Table 4. Comparison of Solvation Free Energy Differences from Absolute and Relative Alchemical Transformations Using the or One Best Practice Approach Described in the Main Texta.
| Transformation | ΔΔGsolv | ΔΔGsolvabs | ΔΔGsolv – ΔΔGsolvabs | pb |
|---|---|---|---|---|
| HEX2PRP-1 | –0.47 ± 0.04 | –0.49 ± 0.06 | 0.02 ± 0.07 | 0.55 |
| TOL2MET | 2.46 ± 0.02 | 2.50 ± 0.05 | –0.04 ± 0.05 | 0.15 |
| ETH2MEOH | –6.93 ± 0.03 | –6.94 ± 0.02 | 0.01 ± 0.04 | 0.55 |
| MET2WAT-qfs | –9.24 ± 0.03 | –9.27 ± 0.02 | 0.03 ± 0.04 | 0.11 |
| MET2WAT | –9.18 ± 0.04 | –9.27 ± 0.02 | 0.09 ± 0.04 | 0.00 |
| TOL2PYR-1 | –4.69 ± 0.02 | –4.67 ± 0.04 | –0.02 ± 0.04 | 0.36 |
| HEX2POL-1 | –7.09 ± 0.04 | –7.11 ± 0.07 | 0.02 ± 0.09 | 0.60 |
| PRP2DIM-1 | –3.33 ± 0.02 | –3.36 ± 0.03 | 0.03 ± 0.04 | 0.11 |
| PHE2CYC | –0.01 ± 0.02 | 0.01 ± 0.06 | –0.02 ± 0.06 | 0.51 |
| ETH2MTA-1 | –5.90 ± 0.02 | –5.87 ± 0.02 | –0.03 ± 0.03 | 0.05 |
| MET2AMM-1 | –6.22 ± 0.02 | –6.19 ± 0.02 | –0.03 ± 0.03 | 0.05 |
| ETH2AMM-1 | –6.08 ± 0.02 | –6.06 ± 0.02 | –0.02 ± 0.03 | 0.15 |
| ACE2PEOL-1 | 1.03 ± 0.02 | 1.05 ± 0.03 | –0.02 ± 0.04 | 0.25 |