alpha, beta, and gamma-cyclodextrin dimers. Molecular modeling studies by molecular mechanics and molecular dynamics simulations

The alpha-, beta-, and gamma -cyclodextrin (CyD) dimers have been studied b y molecular mechanics (MM) and molecular dynamics (MD) calculations, and th e relative stability of dimers and the involved molecular interactions have been determined. Three possible orientations were considered for the alpha -, beta-, and gamma -CyD dimers: the head-to-head, the head-to-tail, and th e tail-to-tail. In vacuo MM calculations were used to obtain the most stabl e arrangements, and MD simulations were performed over all energy minima ob tained for each dimer. Results from MD always show head-to-head orientation as the most stable as a result of the larger number of intermolecular hydr ogen bonds present.