Table 3.
The calculated free binding energy for five ligands and VER-155008 with Hsp70 during 10 ns.
| Ligands | Van der Waals energy (ΔEvdw) | Electrostatic energy (ΔEelec) | Polar solvation energy (ΔGpolar) | SASA energy (ΔGnonpolar) | Binding energy (ΔGbind) |
|---|---|---|---|---|---|
| VER-155008 | -112.044 | -77.532 | 132.542 | -24.388 | -43.022 |
| ZINC8448537 | -115.876 | -85.491 | 115.179 | -24.493 | -72.28 |
| ZINC199676474 | -106.111 | -59.182 | 88.495 | -14.442 | -82.84 |
| ZINC199847048 | -121.721 | -73.19 | 102.734 | -24.639 | -78.416 |
| ZINC6110690 | -120.824 | -44.224 | 72.969 | -25.128 | -78.807 |
| ZINC1152745 | -135.46 | -88.814 | 92.66 | -25.819 | -119.032 |
SASA, Solvent-accessible surface area.