Biomolecular modeling

Pathogens evolve rapidly and can develop amino acid mutations that prevent effective treatment of the disease in humans or crops. We are interested in predicting mutations that could be dangerous by determining those that prevent molecules from interacting with target proteins.

Molecules to treat diseases in humans and crops are typically designed to interact with a specific target protein with strong binding characteristics. We are interested in using and developing tools that can be used to estimate the binding affinities and binding rates of peptides or synthetic small molecules for a target protein.