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| Host | Guest | Pose | Grid score (kcal mol−1) | Grid_vdw (kcal mol−1) | Grid_es (kcal mol−1) | Int_en (kcal mol−1) |
|---|---|---|---|---|---|---|
| β-CD | o-NP | 1 | −24.156046 | −24.320509 | 0.164463 | 6.993269 |
| 2 | −23.904770 | −23.849386 | −0.055384 | 6.993267 | ||
| 3 | −23.850988 | −23.947292 | 0.096304 | 6.993220 | ||
| p-NP | 1 | −24.025131 | −24.003979 | −0.021152 | 0.029970 |
vdw: van der Waals force; es: electrostatic force; Int_en: intramolecular energy.
