Self-Assembly of DNA origami capsids

DNA origami is an fruitful method to create a wide range of simple and complex objects on the nanometer scale. By folding DNA into truncated tetrahedra ("triangles") with protrusions and recessions on their outer edges, one can add attractive interaction between these triangles.
With the right design these triangles self-assemble into icosahedra similarly to virus coat proteins but on larger length- and timescales, with potential applications in functional materials.

To guide the design of these building blocks we perform molecular dynamics and kinetic Monte Carlo simulations of coarse-grained, rigid triangles with reactive patches. Specifically, we aim to identify regimes at which the triangles optimally self-assemble into icosahedra of 20 and 60 subunits. Finally, we qualitatively compare the predicted self-assembly kinetics and structures to experiments.