Efficiency in the self assembly of viral capsids.

We have examined, via extensive Monte-Carlo simulations, the self-assembly process of viral capsids. We employed a coarse-grained model for the capsomer developed by Reguera et al. [Soft Matter, 15(36):7166–7172, 2019], and the potential energy surface, originally proposed by Llorente et al. [Soft Matter, 10(20):3560, 2014.], which accounts for the interaction between capsomers. To analyze the success of the self-assembly, we measured two principal quantities: the mean director vector and the self-assembly efficiency. Our results are in agreement with the findings of Reguera et al. for the first icosahedral shells and the snub cube shape. Additionally, we extended the analysis to shapes not considered in the previous work and predicted by the model of Zandi et al. [Proc. Natl. Acad. Sci. U.S.A., 101(44):15556–15560, 2004.]. Furthermore, we found a strong agreement between the location of the minima of the modulus of the director vector of the aggregates and the maximum efficiency of the assembled structures.