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Energetic analysis for β-CD IC with SER using the MM-GB (PB) SA solvation models during 50 ns MD simulation.
| Complex | ΔGMM-GBSA (kcal/mol) | ΔGMM-PBSAa (kcal/mol) | TΔS (kcal/mol) | ΔH (kcal/mol) |
|---|---|---|---|---|
| β-CD: SER | -19.22 ± 1.66 | -7.13 ± 2.08 | -14.86 ± 0.67 | -21.99 ± 2.18 |
T = 298.15 K.
- ΔGMM-PBSA = TΔS – ΔH.
