Differences in MM/PBSA binding free energy contributions (in kcal/mol) between atorvastatin and atorvastatin lactone for the association with CYP3A4
| Atorvastatin Lactone − Atorvastatin | |
|---|---|
| ΔΔE es | 93.4 ± 1.3 |
| ΔΔG PB | −98.5 ± 1.5 |
| ΔΔE vdW | −1.8 ± 0.9 |
| ΔΔG np | 1.6 ± 1.0 |
| −TΔΔS | −1.0 |
| ΔΔG bind | −6.3 ± 1.4 |
Energies were averaged over 50 structures, except for the difference in solute entropy change, −TΔΔS, for which a single snapshot was used. Values are presented as means ± S.E. For details see Materials and Methods.