(197a) Influence of Molecular Design on the Self-Assembly of Single-Stranded DNA Amphiphiles

Amphiphilic molecules composed of a single-stranded DNA (ssDNA) headgroup, a hydrophobic spacer, and a dialkyl hydrophobic tail have been demonstrated to self-assemble into exotic nanostructures in aqueous solution including twisted nanotapes, helical nanotapes, and nanotubes [Pearce & Kokkoli, Soft Matter, 2015, 11, 109-117]. These assemblies have utility in a wide range of applications such as templates for nanofabrication, biosensing, gene delivery and drug delivery. In recent experiments, Kokkoli and coworkers showed that controlling the building blocks of the ssDNA-amphiphile can alter the size, shape, and relative abundance of the above assembled structures. In this poster we will show coarse-grained molecular dynamics simulations that explain why these changes in the amphiphile molecular design result in a specific assembled structure observed experimentally. We will present our coarse-grained model of the amphiphilic molecule in explicit solvent, and show how specific changes in the building blocks of the amphiphiles affect the shape of the assembled structure, area per amphiphile molecule, thickness of the assembled hydrophobic and hydrophilic regions, and surface tension of bilayers formed by these amphiphiles.