Hypothesis: Membranes based on cyclodextrin complexes can be used as functional nanocarrier envelopers by chemical modifications of the cyclodextrin hydroxyl groups or by encapsulating different ligands in their cavities.
Experiments: Molecular dynamics simulations of monolayers and bilayers based on supramolecular complexes consisting of two α or β-cyclodextrin and one sodium dodecylsulfate or dodecane at 283 K and at 298 K were performed.
Findings: It is shown that the structure and main interactions stabilizing the membranes, as well as their permeability to water and ions can be tuned by changing the cyclodextrin, the ligand, the number of layers or/and the temperature. These results provide new evidences about both their dynamic nature and the interactions responsible for the stabilization of the membranes and will facilitate the design of new functional capsides and applications based on cyclodextrin complexes.
Keywords: Bilayers; Cyclodextrins; Membranes; Molecular dynamics simulations; Monolayers; Self-assembly.
Copyright © 2022 The Authors. Published by Elsevier Inc. All rights reserved.