Molecular Dynamics of DNA Origami Nanostructures -- Christopher Maffeo

DNA origami is an experimental technique that allows folding of a long DNA molecule into an arbitrary three-dimensional shape with sub-nanometer precision. In comparison to conventional nanomanufacturing, the DNA origami method has relatively low cost, is easy to use and has an infinite number of possible applications. Over the past several years, the Aksimentiev group at the University of Illinois has introduced the benefits of high-performance computing to the DNA origami field. Through a combination of continuum, coarse-grained and fully atomistic computational approaches, our group has characterized a range of landmark DNA origami systems, many of which have been subsequently realized in experiment. Using Blue Waters, our group has achieved an unprecedented accuracy in prediction of the in situ shapes of complex DNA origami objects and characterization of their physical properties. Here we highlight recent accomplishments generated by the Blue Waters project.