Sidedness and Heigh-Offset Effects on the 2D Self-Assembly of the Hexagonal Tiles of Bacterial Microcompartments

Bacterial micro-compartments, BMCs, are organelles that exists in a variety of bacteria. They are composed of an outer-shell, comprised of hexagonal and pentagonal proteinaceous tiles, that encapsulates enzymes that perform many different types of reactions. Because of the variety of tiles that exists, and the possibility of combining them for producing molecular scaffolds with tailored permeability and enzymatic properties, understanding the self-assembly of BMCs is receiving considerable attention. We recently investigated the initial stages of 2D self-assembly of hexagonal tiles using an approach that combined atomistic and coarse-grained force-fields. Here, we present a new approach, where the coarse-grained force-field is mapped onto a look-up table. With it, we have investigated the self-assembly of islands containing hundreds of hexagonal tiles, and found that it depends not only on the sidedness of the tiles but also on their relative height. Our work also puts forward a user-friendly computational interface that we hope will aid experimentalists interested in knowing, beforehand, what kind of structures will result from combining a particular set of tiles.