Simulations on encapsulation of multiple cargoes in Bacterial Microcompartments

Bacterial microcompartments are self-assembling protein shells that encapsulate enzymes to accelerate the rates of chemical reactions. Recent work has shown that encapsulation of multiple enzymes in microcompartments may increase the efficiency of multi-enzyme cascades by colocalizing the participating molecules. We will describe coarse-grained computational modeling of the colocalization and spatial organization of multiple cargo molecules within assembled shells. Our simulations show how modifying the interaction strengths of the particles involved changes relative quantities of the proteins contained within. We present analysis of simulation trajectories demonstrating the effects of assembly pathways, cargo-cargo interactions and shell-cargo interactions on the shell contents. Our results provide a basis for the future of re-engineering bacterial microcompartments as multienzyme nanoreactors.