(426j) Atomistic Simulation Studies of DNA-Porphyrin Nanoassemblies

Chiral supramolecular nanoassemblies are potentially useful in applications involving biological sensing, optical communication, and data storage. These complex and biologically-inspired systems are highly-ordered and governed by a network of non-covalent interactions (hydrogen bonding, π-π stacking, van der Waals interactions). Specifically, porphyrins and their derivatives have been shown to form these nanostructures due to stacking interactions. Single stranded nucleic acids (ssRNA/ssDNA) can further stabilize and assist in templated fabrication of porphyrin nanostructures owing to interactions between porphyrins and DNA nucleobases. One of these systems is known to consist of two single stranded DNA molecules between which are organized several porphyrin-derivatives. While spectroscopic techniques provide some insights into the overall organization of these self-assemblies, molecular-scale details on their structural features and underlying dynamics are poorly resolved. In this work, results from atomistic simulation studies of several variations of porphyrin/DNA systems with different molecular compositions will be presented with a focus on revealing the dynamics of assemblies in atomic detail.