(556a) Atomistic, Coarse-Grained, and Statistical Mechanical Modeling of Dynamic DNA Nanostructures

DNA nanotechnology takes advantage of specific base-pairing interactions to self-assemble DNA strands into 2D and 3D nanostructures with precise shapes of increasing complexity, ranging from smiley faces to gear parts. However, most of these structures are structurally rigid and their mechanical functionality has not been explored. Recently, a new class of DNA-based nanostructures have been developed that combine the structural rigidity of double-stranded (ds) DNA components with the flexibility of single-stranded (ss) DNA connections to yield dynamic structures with tunable mechanical properties. Here we present our recent efforts in modeling several of such dynamic DNA nanostructures at various scales relevant to their design and function. In particular, we discuss the use of atomistic, coarse-grained, and statistical-mechanics models in providing new insights into the dynamical behavior of such nanostructures and in developing simple and useful design rules for achieving structures with targeted sensing and actuating properties.