Molecular Dynamics of DNA Origami

"Molecular Dynamics of DNA Origami" -- Aleksei Aksimentiev, University of Illinois at Urbana-Champaign The DNA origami method permits folding of long single-stranded DNA into complex three-dimensional structures with sub-nanometer precision. To ensure that such DNA origami objects behave exactly as designed, their structural, mechanical, and kinetic properties must be characterized at both macroscopic and microscopic scales. Our group recently showed that all-atom molecular dynamics simulations can characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. Using Blue Waters, we have been exploring nanoscale DNA systems for application in nanofluidic electronics, synthetic tissue engineering and drug delivery. In this talk, I will describe the results of our recent Blue Waters simulations that predictedthe transport properties of DNA origami objects embedded in lipid bilayer membranes, placed on top of a solid-state support or assembled into nanoscale containers.