Molecular Dynamics Simulations of β-Cyclodextrin−Aziadamantane Complexes in Water

Force-field-based atomistic simulations of host−guest supramolecular complexes between β-cyclodextrin and several aziadamantane derivatives have been analyzed with respect to relative orientation and interaction energies, explicitly considering solvent (water) molecules. For each case, the calculations revealed two stable orientations of the guest within the host that are different in interaction energy. Fluctuation of and correlation between characteristic properties were analyzed. Among other things, it turned out that orientation angle and inclusion depth are clearly correlated. In addition, for the unsubstituted aziadamantane, the enthalpy of complex formation was calculated and compared to experimental results.