Simulations on encapsulation of multiple cargoes in bacterial microcompartments

Bacterial microcompartments are self-assembling protein shells that encapsulate enzymes or other proteins, similar to eukaryotic organelles. Bacteria use them to sequester toxic intermediates from the cytoplasm, or to accelerate the rates of chemical reactions through co-localization of reagents.
In this talk I will describe coarse-grained computational models that allow Brownian dynamics simulations of self-assembly of microcompartments around multiple cargo species (e.g. enzymes). Based on these simulations, we have identified multiple factors that control encapsulation. In particular, the simulations show that the relative interaction strengths among the different cargo species play a key role in determining the amount and spatial organization of each species, as well as the nature of assembly pathways. I will also describe the effects of other control parameters (e.g. interactions between cargo and shell), thus providing a basis for utilizing bacterial microcompartments as customizable nanoreactors.