The self-assembly of icosahedral shells depends on kinetics and thermodynamics

We study the out-of-equilibrium self-assembly of subunits whose equilibrium ground state corresponds to an icosahedral shell, in the absence of template. We adapt a method introduced by Rostkoff and Geissler [1], which allows computationally efficient simulation of self-assembly via microscopically reversible dynamics. This allows sampling the non-equilibrium distribution of shell morphologies that arises at long, but finite times, over a wide range of shell sizes. We find that the size and morphology distribution is determined by a competition between kinetic and thermodynamic factors, and can vary significantly from the ground state equilibrium distribution as also seen in dynamical simulations [2]. Our results are general and should be applicable to diverse systems, including the self-assembly of viral capsids, bacterial microcompartments, nano tubules, or DNA origami subunits.


[1]: GM Rostkoff, PL Geissler, PNAS 115 (25), 6341-6346 (2018)
[2]: F Mohajerani, MF Hagan, PLoS computational biology, 14(7), e1006351 (2018)