People

My research is focused on investigating protein conformations as well as interactions of folded and intrinsically disordered proteins with other proteins, small molecules, nucleic acids and lipid membranes. To this end, I use molecular dynamics simulations, quantum mechanics, free energy calculations and per-residue electrostatic potential calculations.

I am interested in understanding liquid interfaces and their potential for altering chemical reactivity. To this end, I develop models for the experimentally obtained spectra of these interfaces. I am also interested in understanding adsorption thermodynamics at interfaces to better design chemical systems for specific reactions.

I am interested in physically realistic descriptions of aqueous interfaces with a particular focus on observations of enhanced reactivity in sprayed and emulsified microdroplets. This usually involves a combination of molecular dynamics and high-level electronic structure calculations. I also work on the construction of advanced force fields that aim to quantitatively reproduce an energy decomposition analysis, including all many-body contributions. In the long-term, I hope to combine these advanced force fields with machine learning to bring more physical realism to the exciting field of machine-learned interatomic potentials.