Simulations of docking C60 in β-Cyclodextrin

► Docking of C60 in β-Cyclodextrin using two classical models. ► Complexes formed by 1:1 and 1:2 guest-host stoichiometries in vacuum and water. ► Complexes most stable structure corresponds to location of C60 at the wider rim of β-CD with a partial inclusion. ► 1:2 stoichiometry, the most stable complex was in head- head orientation with a “V” shaped structure which favored some intermolecular hydrogen bonds. ► 1:2 stoichiometry is more stable than 1:1 stoichiometry and driving forces are Van der Waals interaction.