A molecular dynamics study of cyclodextrin nanosponges

Atomistic modelling added signicant new insight about important phenomena in which the non-covalent interactions are dominant, such as the formations of induction complexes involving cyclodextrin and protein adsorption on biomaterials and nanomatcrial. Cyclodextrin nanosponges (BNS) are innovative crosslinked polymers, obtained by reacting. BetaCD with suitable cross-linkers, such as pyromellitic anhydride (PMA) or organic carbonates. A three-dimentional structure with a varying density of cross-linking point and channels and voids. of nanometric size characterize these systems. Such nanoporous structures allow for the encapsulation of guest molecules, including water within the polymeric network. ln this work molecular modeling Molecular Mechanics, (MM) and Molecular Dynamics (MD) method is used to study the conformational properties of PMA, nanosponges both in anapolar solvent and in water in particular. their swelling and conformational changes taking place in water are simulated and discussed. The hydration of the system and the water molecules interacting most strongly with the Betacyclodextrins surface, as well as their mobility in the nanosponges are studied. The MD trajectories are analized through the Pair Distribuition Function (PDF) to caracterize the size of the nanosponges and their hydration. These theoretical results will also be compared with cxpcrimental data obtained by NMR. DSC. Raman spectroscopy and WAXS.