Table 4. Experimental and Calculated Binding Free Energies Using Microstate Energies from Gas-Phase ff99SB and PM6DH2 Scoring with SMD Estimates for Free Energy of Solvation.
| ligand | exptl. ΔGbind | ΔGsolv/SMD for ligand | ΔGbind ff99SB/SMD | ΔGbind PM6DH2/SMD |
|---|---|---|---|---|
| benzene | –5.2 | –0.4 | –12.9 | –14.4 |
| 2,3-benzofuran | –5.5 | –0.8 | –18.4 | –21.0 |
| indene | –5.1 | –1.3 | –16.9 | –21.3 |
| i-butyl benzene | –6.5 | 0.7 | –23.9 | –27.1 |
| indole | –4.9 | –4.4 | –15.0 | –18.9 |
| n-butyl benzene | –6.7 | 0.4 | –25.9 | –27.7 |
| p-xylene | –4.7 | 0.2 | –20.5 | –21.0 |
| o-xylene | –4.6 | –0.1 | –18.4 | –20.8 |