(187a) Modeling Rosette Nanotubes for Applications in Water Filtration, Biosensing and Drug Delivery

Authors: 
Karra, V. - Presenter, Rutgers University
Hung, F. R., Northeastern University
Tirpathi, P., Northeastern University
Wanunu, M., Northeastern University
Bencherif, S., Northeastern University
Fenniri, H., Northeastern University
Rosette nanotubes (RNTs) are biocompatible supramolecular nanostructures that are formed via self-assembly of building blocks of Watson-Crick DNA-inspired guanine-cytosine (G∧C) motifs. Similar to the double helix of DNA, hydrogen bonding between the individual motifs lead them to assemble into rings, called rosettes.1,2 A combination of π-π interactions between the rings and hydrophobic effects lead the rosettes to self-assemble into nanotubes, where the rings either stack or assemble into helical coils. Because of its biocompatibility, RNTs have attracted attention for drug delivery and biological applications, such as encapsulating dexamethasone to enhance cell growth in bones.3 RNTs can also have potential applications in 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.

  1. Fenniri, B. L. Deng, and A. E. Ribbe. J. Am. Chem. Soc. 2002, 124, 11064-11072.
  2. Fenniri, B. L. Deng, A. E. Ribbe, K. Hallenga, J. Jacob, and P. Thiyagarajan, Proc. Natl. Acad. Sci. USA 2002, 99, 6487-6492.
  3. Borzsonyi, R. Johnson, A. Myles, J. Cho, T. Yamazaki, R. Beingessner, A. Kovalenko, and H. Fenniri. Chem. Commun., 2010, 46, 6527-6529.
  4. Uusitalo, H. Ingólfsson, P. Akhshi, D. Tieleman, and S. Marrink. J. Chem. Theory Comput., 2015, 11, 3932–3945.