Table 3. Experimental and calculated Binding Free Energies Using Microstate Energies from Gas-Phase ff99SB and PM6DH2 Scoring with Experimental (exptl) Free Energies of Solvation for the Particular Ligand (If Any).
| ligand | exptl. ΔGbind | calcd. in vacuo ΔGbind ff99SB | calcd. in vacuo ΔGbind PM6DH2 | ΔGsolv/exp. for ligand | ΔGbind [ΔGsolv/exp. +ff99SB] | ΔGbind [ΔGsolv/exp. + PM6DH2] |
|---|---|---|---|---|---|---|
| benzene | –5.2 | –13.27 | –14.76 | –0.9 | –12.4 | –13.9 |
| 2,3-benzofuran | –5.5 | –19.20 | –21.84 | |||
| indene | –5.1 | –18.22 | –22.58 | |||
| i-butyl benzene | –6.5 | –23.23 | –26.35 | –0.4 | –22.8 | –26.0 |
| indole | –4.9 | –19.39 | –23.26 | |||
| n-butyl benzene | –6.7 | –25.46 | –27.25 | 0.2 | –25.7 | –27.5 |
| p-xylene | –4.7 | –20.29 | –20.82 | –0.8 | –19.5 | –20.0 |
| o-xylene | –4.6 | –18.48 | –20.88 | –0.9 | –17.6 | –20.0 |