Molecular modelling study of β-cyclodextrin inclusion complexes

The interaction energy between β-CD and some different molecules is determined using a simple pairwise-additive Lennard-Jones potential and the ‘rigid molecule approximation’ of the molecular mechanics approach. A comparative study of the potential energy experienced by the molecules allows us to examine the influence of size, structure and composition of the guest molecule in inclusion complex formation. The decisive factors determining the interaction potential are composition for small guest molecules and shape for large ones.