*Computational Engineering of Metabolite Flux Across Bacterial Protein Shells

Alex Pak

apak@mines.edu

This research project aims to use molecular simulations to study permeation of metabolites through protein shell pores and to predict mutations that promote selective metabolite flux. The focus of this study is on bacterial microcompartments (BMCs), which are membrane-less organelles formed through self-assembly that consist of enclosed enzymes surrounded by a protein shell. Prokaryotic cells utilize BMCs for a range of metabolic processes, including carbon fixation, propanediol utilization, and ethanolamine utilization. As naturally-occurring analogues, BMCs are intriguing platforms to study physical principles that can be adapted for bottom-up design of catalytic bionanoreactors, which have applications in bioremediation, water treatment, chemical fuel production, and medicine. The goal of this study is to understand how BMC shell proteins differentiate substrate permeation and to explore how modification of these proteins may manipulate permeation.

Grand Challenge: Not applicable

1. Mahinthichaichan et al., “Selective permeability of carboxysome shell pores to anionic molecules,” J. Phys. Chem. B, 2018, 122, 9110-8. 2. Chowdhury et al., “Selective molecular transport through the protein shell of a bacterial microcompartment organelle,” PNAS, 2015, 112, 2990-5.

Prof. Alex Pak (apak@mines.edu)