(376t) Rosette Nanotubes for Applications in Water Filtration, Biosensing and Drug Delivery: A Molecule Dynamics Study

Biocompatible supramolecular nanostructures, such as the rosette nanotubes (RNTs), are formed via self-assembly of building blocks of Watson-Crick DNA-inspired guanine-cytosine (G∧C) motifs. Hydrogen bonding between the individual motifs, much like the double helix of DNA, lead them to assemble into rings, called rosettes.^1,2 The rosettes then self-assemble into nanotubes, where the rings either stack or assemble into helical coils through a combination of Ï€-Ï€ interactions between the rings and hydrophobic effects. Due to its biocompatibility, RNTs have been used for drug delivery and biological applications, ie. enhancing cell growth in bones by encapsulating dexamethasone.³ In addition, other potential applications of RNTs can include nanopore-based sensors and water filtration membranes. Here we report on our current studies that involve (1) modeling the interactions of RNTs with cyclodextrins and water, and (2) developing a Martini-based⁴ coarse-grained model for the RNTs.

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