Table 3

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.