[Zurück]

C. Jochum, N. Adzić, G. Kahl, C. N. Likos:
"Conformation characteristics of DNA-based dendrimers in electrolyte solutions";
Poster: 32nd Conference of The European Colloid and Interface Society (ECIS), Ljubljana; 02.09.2018 - 07.09.2018; in: "32nd Conference of The European Colloid and Interface Society, Book of Abstracts", (2018), S. 546.

Dendrimers are synthetic macromolecules possessing a highly branched and regular internal structure.
Charging these dendrimers leads to conformational responsiveness, i.e. one of the most important ingredients
for their envisioned applications, which is essentially lacking for their neutral counterparts.
Recently, Luo and his co-workers at Cornell University synthesized dendrimer-like DNA (DL-DNA)
via enzymatic ligation of Y-shaped DNA building blocks [1]. These charged DNA-based dendrimers are
novel macromolecule aggregates, which hold high promise in bringing about targeted self-assembly of soft-
matter systems in the bulk and at interfaces.
Inspired by these findings, we study systems of DL-DNA molecules in order to advance the theoretical
analysis of novel self-assembled structures. First, we simulate a single DL-DNA molecule, whose base-pairs
are modeled by charged monomers. Their interactions are chosen to mimic the equilibrium properties of
DNA correctly. We then employ MD simulations to measure equilibrium properties, e.g., the tensor of
gyration and form factors. The obtained results are compared to experiments. In order to simulate large
ensembles of DL-DNA, we calculate a coarse-grained potential for the dendrimers by employing an approach
based on the Widom particle-insertion method [2]. With this coarse-grained potential at hand, we investigate
the phenomenon of cluster crystals of DL-DNA in the bulk [3], a novel form of solids with multiple site
occupancy.
The study of these charged dendrimer systems is an important field of research in the area of soft
matter due to their potential role for various interdisciplinary applications, ranging from molecular cages and
carriers for drug delivery in a living organism [4] to the development of dendrimer- and dendron-based ultra-
thin films in the area of nanotechnology [5].

https://publik.tuwien.ac.at/files/publik_271476.pdf

Projektleitung Gerhard Kahl:
DFS