Molecular dynamics simulations of beta-cyclodextrin in aqueous solution.

Molecular dynamics (MD) simulations of beta-cyclodextrin (beta-CD) have been carried out in aqueous solution at 300 K over a period of about 200 ps using Tripos force field. The atomic trajectories obtained by these simulations have been analysed by means of the occurrence of hydrogen bonds. The MD simulations lead to an association of seven water molecules into the beta-CD cavity which is in a good agreement with X-ray crystallography experiments. This demonstrates that the force field used in the simulations is able to reproduce the experimentally observed hydrophilic-hydrophobic characteristics of beta-CD molecule.