Table 8.
Statistics of the best refined docked vaccine-MHC I and vaccine-MHC II complexes. Strong protein interaction expressed in arbitrary units (a.u.) is represented by smallest HADDOCK score.
| Parameters | Vaccine-MHC I | Vaccine-MHC II |
|---|---|---|
| HADDOCK score (a.u.) | − 208.6 ± 8.4 | − 252.4 ± 4.1 |
| Cluster size | 20 | 20 |
| RMSD from the overall lowest-energy structure (Å) | 0.3 ± 0.2 | 0.3 ± 0.2 |
| Van der Waals energy (kcal mol−1) | − 140.4 ± 5.8 | − 189.9 ± 3.0 |
| Electrostatic energy (kcal mol−1) | − 384.3 ± 27.6 | − 342.3 ± 33.1 |
| Desolvation energy (kcal mol−1) | 8.6 ± 5.2 | 5.9 ± 9.2 |
| Restraints violation energy (kcal mol−1) | 0.0 ± 0.00 | 0.1 ± 0.06 |
| Buried Surface Area (Å2) | 3956.3 ± 75.1 | 5169.4 ± 45.9 |