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Binding energy and interaction parameters calculated by MM-PBSA.
| 2B9S (Topo I) | CPBLa | |
|---|---|---|
| ΔGbing (KJ/mol) | −42.17 ± 21.36 | −103.13 ± 8.11 |
| SASA Energy (KJ/mol) | −10.66 ± 1.69 | −13.15 ± 0.78 |
| Polar solvation energy (KJ/mol) | 65.34 ± 23.63 | 61.09 ± 5.20 |
| Electrostatic energy (KJ/mol) | −1.87 ± 19.59 | 0.68 ± 3.60 |
| Van der Waals energy (KJ/mol) | −94.98 ± 25.52 | −151.75 ± 7.79 |
