Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations

Amphiphilically modified cyclodextrins may form various supramolecular aggregates. Here we report a theoretical study of the
aggregation of a few amphiphilic cyclodextrins carrying hydrophobic thioalkyl groups and hydrophilic ethylene glycol moieties at
opposite rims, focusing on the initial nucleation stage in an apolar solvent and in water. The study is based on atomistic molecular
dynamics methods with a "bottom up" approach that can provide important information about the initial aggregates of few molecules.
The focus is on the interaction pattern of amphiphilic cyclodextrin (aCD), which may interact by mutual inclusion of the
substituent groups in the hydrophobic cavity of neighbouring molecules or by dispersion interactions at their lateral surface. We
suggest that these aggregates can also form the nucleation stage of larger systems as well as the building blocks of micelles, vesicle,
membranes, or generally nanoparticles thus opening new perspectives in the design of aggregates correlating their structures with
the pharmaceutical properties.