Molecular modeling studies of the β-cyclodextrin in monomer and dimer form as hosts for the complexation of cholesterol

Molecular modeling studies on the inclusion complex formation of cholesterol with beta -cyclodextrin in monomer and dimer form were performed. Monte Carlo docking simulations, molecular dynamics, and non-equilibrium molecular dynamics simulations were applied to assess the energetic driving force for the formation of these inclusion complexes. Both Monte Carlo docking and molecular dynamics simulations supported the more favorable inclusion complex formation of beta -cyclodextrin dimer. Non-equilibrium molecular dynamics simulations provided a direct assessment of the binding force for the inclusion complexes, of which that of dimer form is much greater.