Table 3. Protein-ligand interaction energies.
| Subunit | Trajectory | van der Waals | electrostatic |
|---|---|---|---|
| P1 | Restrained | -15.7 | -1.2 |
| Unrestrained | -10.9 | -1.6 | |
| P2 | Restrained | -13.6 | -2.3 |
| Unrestrained | -11.8 | -0.1 | |
| P3 | Restrained | -14.9 | -4.1 |
| Unrestrained | -13.7 | -1.7 | |
| P4 | Restrained | -12.8 | -3.8 |
| Unrestrained | -18.6 | -1.5 | |
| P5 | Restrained | -12.3 | -1.5 |
| Unrestrained | -11.2 | -0.9 |
Interaction energies (in kcal/mol) between epibatidine and selected residues (see Section “C loops conformation and interaction with the agonist epibatidine”). Values averaged along the 100–200ns portion of the unrestrained or restrained trajectory. The error bar is within 3% in all cases.