Table 3.
The average value of RMSD (Å), SASA (Å2), Radius of gyration (Å), Number of hydrogen bonds, and Binding free energy (kcal/mol) from 250 ns MD results.
| Complex | RMSD (Å) | SASA (Å2) | The radius of gyration (Å) | Number of H-bonds (with ligand) | Binding free energy (kcal/mol) |
|---|---|---|---|---|---|
| Apo | 2.79 ± 0.29 | 17414.24 ± 274.14 | 22.06 ± 0.20 | – | – |
| TM-L1 | 3.70 ± 0.57 | 16757.20 ± 274.69 | 22.29 ± 0.19 | 5 ± 1 | ‒7.67 ± 0.02 |
| TM-L2 | 3.81 ± 0.43 | 16890.20 ± 347.80 | 22.11 ± 0.25 | 3 ± 1 | ‒8.01 ± 0.24 |
| TM-L6 | 8.26 ± 1.10 | 18169.17 ± 330.63 | 23.72 ± 0.29 | 4 ± 1 | ‒8.69 ± 0.02 |
| TM-NAM | 6.49 ± 1.55 | 16853.36 ± 401.73 | 23.09 ± 0.41 | 3 ± 1 | ‒7.84 ± 0.12 |