As part of the Center for Catalysis under Biomimetic Confinement (CCBC) we study bacterial microcompartments (BMCs) as a platform for the encapsulation of enzymes.
The specific questions we are focusing on via modeling are:
- Modeling of cargo-loaded BMCs
- Assembly of BMC tiles into shells and alternate morphologies
- Effect of cargo-loading on assembly
- Effect of crowding and confinement on encapsulated enzymes
We study BMCs via coarse-grained and atomistic simulations. The coarse-grained simulations rely on the COCOMO2 model for describing interactions between shell units and enzyme cargo.
Close connections with experiments are a critical aspect of this project.
