New docking CFF91 parameters specific for cyclodextrin inclusion complexes

Amethod that correlates the docking energy of inclusion complexes between cyclodextrins and guest molecules was developed and tested. The docking energies of the host–guest inclusion complexes were optimised through a new parameterisation of the consistent force field (CFF91). The developed model gave a good relationship between the experimental stability constant values and the corresponding calculated docking energies (R2 ¼ 0:860). The model showed a good predictive power (R2 rg = 0:755). Analysis of the modifications to the force field parameters, compared with the standard values of the original CFF91, suggested interesting information about the most favourable guest properties for obtaining stable inclusion complexes.