Many nanostructures in nature form via the headless self assembly of elements, sometimes orders of magnitudes smaller than the resulting structure. Examples include viral protein capsids, bacterial microcompartments and other shelled organelles. These structures are diverse in shape and functionality, yet, they all form from a few types of building blocks, spontaneously, governed by pure thermodynamics. Nature's remarkable success in economically and robustly assembling such structures of various sizes,
shapes and functionalities has long puzzled scientists and was envied by material engineers, and with
good reasons: the ability to assemble synthetic nanostructures gives rise to a series of technological applications including drug delivery, virus trapping and photonic applications. A relatively recent method to implement such self assembling building blocks is DNA origami, where DNA strands are carefully designed and folded into triangular blocks which, in turn, can attach to each other and self assemble into the pre-programmed shape. In many cases, however, the assembly process goes off-pathway resulting in off-target structures which are useless from the technological standpoint. Finding the optimal design principles in creating building blocks which assemble into the desired target with high fidelity was the main objective of the project. While collaborating closely with experimentalists, the project itself was purely theoretical and computational and we used a coarse grained Monte Carlo simulation scheme developed by us to explore various design principles and guide the experiments. Inspired by viral capsids, initially we focused on creating small, icosahedral-shaped shells from a single subunit species, then soon transitioned to build higher complexity shells with more technological interest.
