Table 10. Average Thermodynamic Property Scores for Systems Examined.
| thermodynamic properties |
|||||
|---|---|---|---|---|---|
| protein–ligand complex | total energy (kcal/mol) | potential energy (kcal/mol) | temperature (K) | pressure (bar) | volume (Å3) |
| 3LQ8 | –90 302.277 | –110 373.609 | 298.685 | 1.207 | 327 802.838 |
| 3LQ8–H06 | –90 109.333 | –110 165.406 | 298.674 | 0.707 | 327 539.865 |
| 3LQ8–H12 | –90 087.429 | –110 144.368 | 298.683 | 0.653 | 327 645.373 |
| 3LQ8–H30 | –90 340.770 | –110 444.722 | 298.685 | 1.157 | 328 390.322 |
| 3LQ8–H36 | –90 340.788 | –110 448.703 | 298.691 | 1.204 | 328 435.906 |
| 3LQ8–Foretinib | –89 995.713 | –110 065.429 | 298.683 | 0.797 | 327 581.987 |