Table 4.
Calculated parameters for all the systems obtained after 100 ns MD simulations.
| Complexes | Average potential energy (kJ/mol) | Radius of gyration (nm) | Average RMSD (nm) | Average SASA (backbone, nm2) | Free energy of solvation (kJ/mol/nm2) | Volume (nm3) | Density (g/l) |
|---|---|---|---|---|---|---|---|
| SphK1 | –767,455 | 1.92 | 0.29 | 171.74 | 264.63 | 62.85 | 1015.11 |
| SphK1–PF-543 | –766,868 | 1.96 | 0.44 | 171.96 | 252.64 | 62.96 | 1013.30 |
| SphK1–ZINC06823429 | –766,795 | 1.93 | 0.34 | 168.93 | 255.25 | 63.07 | 1011.59 |
| SphK1–ZINC95421070 | –767,127 | 1.90 | 0.25 | 170.01 | 249.01 | 62.55 | 1019.99 |
| SphK1–ZINC95421501 | –766,972 | 1.92 | 0.27 | 171.82 | 268.47 | 62.94 | 1013.66 |