title: Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations.
abstract: 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.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica 'G. Natta', Politecnico di Milano, via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, piazza Leonardo da Vinci 32, 20133 Milano, Italy.
authors.forename: Giuseppina
authors.initials: G
authors.lastname: Raffaini
authors.affiliation: CNR-ISMN Istituto per lo Studio dei Materiali Nanostrutturati, c/o Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali dell'Università di Messina, Via F. Stagno d'Alcontres 31, 98166 Messina, Italy.
authors.forename: Antonino
authors.initials: A
authors.lastname: Mazzaglia
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica 'G. Natta', Politecnico di Milano, via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, piazza Leonardo da Vinci 32, 20133 Milano, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Ganazzoli
keywords: aggregation; amphiphilic cyclodextrins; micelles; molecular dynamics simulations; nanoparticles; self-assembly