Table 2 Parameters computed by HADDOCK for protein-aptamer docking
Protein-aptamer complex | Haddock score | Van der Waals energy (kcal/mol) | Electrostatic energy (kcal/mol) | Desolvation energy (kcal/mol) | Buried surface area (Å2) |
|---|---|---|---|---|---|
NSP10-053 | − 88.5 ± 7.0 | − 65.8 ± 3.2 | − 147.9 ± 26.9 | − 0.8 ± 2.9 | 1747 ± 36.4 |
NSP10-001 | − 87.7 ± 11.5 | − 60 ± 7.0 | − 190.4 ± 26.8 | 4.4 ± 3.1 | 1567 ± 106.4 |
NSP10-010 | − 86.1 ± 12.3 | − 56.8 ± 9.5 | − 166.9 ± 27.9 | − 0.9 ± 3.3 | 1677.9 ± 62.2 |