Research
The overall goal for the group is to use computation to develop models to answer pivotal questions around plant materials and photosynthetic processes. Specifically, we use molecular simulation to focus on atomic-scale interactions that govern plant processes, generating testable hypotheses that can be tested on the bench or in a field by our collaborators.
Here are some themes in our current research:
Photosynthetic membranes and light-harvesting
We use molecular simulation to understand how the lipid environment shapes the structure and efficiency of photosynthetic membrane complexes. Some recent work stretches from light-harvesting proteins in plant thylakoids to reaction centers in purple bacteria and PSI-based biohybrid systems. This work explicitly includes how those membranes adapt to environmental stress such as heat and freezing. Our work in the Plant Research Lab is done in close collaboration with experimental groups doing spectroscopy, structural biology, and plant genetics, connecting our molecular-scale models to measurable photosynthetic function and stress tolerance.
Bacterial microcompartments
Bacterial microcompartments, such as the carboxysome shown here, are protein shells that enclose metabolic enzymes to concentrate reactants and shield sensitive chemistry from the rest of the cell. We use molecular simulation to determine how these shells selectively admit and exclude metabolites, and how that selectivity might be redesigned to enable microcompartment engineering for programmable nanoscale bioreactors.
Plant cell walls and secondary metabolites
Plant cell walls and the metabolites that pass through them govern how biomass resists or permits deconstruction, from lignin’s role in biomass recalcitrance to how membranes admit terpenoids, sorgoleone, and other lignin-derived aromatics. We extend this same cell-wall focus to microbial systems under stress, including how fungal pathogens remodel their cell walls in response to oxidative or antifungal challenge. Together, this work informs both more efficient biomass conversion and a better understanding of cell-wall-mediated stress responses.
New simulation methods
Underlying these structural studies, we also want to advance new simulation techniques and incorporate new simulation methods into our research. One such example is by using machine-learned force fields to break apart lignin, which might be applicable to catalysis in other systems.