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Binding free energies from MM-PBSA in kcal/mol for AQP-3-ligands complexes.
| Energy components (kcal/mol) | AQP-3-gallic acid | AQP-3-catechin |
|---|---|---|
| ∆EvdW | − 0.063 | − 63.335 |
| ∆Eele | − 0.108 | − 1.985 |
| ∆Gpolar | − 8.631 | − 6.348 |
| ∆Gnonpolar | 0.249 | − 8.543 |
| ∆Gbinding | − 8.553 | − 57.514 |
