Research
Our research asks how molecular-scale structure and motion give rise to biological function. The descriptions below reflect established, publicly documented areas of work rather than confidential or unpublished projects.
Molecular simulation
Conformational dynamics across time and scale
Molecular dynamics provides an atom-by-atom view of biomolecular motion. We use simulations to study structural ensembles, binding interactions, mutation effects, and slow or rare changes that may be difficult to isolate experimentally.
Allostery & regulation
How information moves through proteins
Binding at one site can reshape dynamics far away. We analyze correlated motions, interaction networks, and shifts in conformational populations to understand allosteric regulation in proteins and molecular complexes.
Methods & data science
Turning trajectories into reliable evidence
Long simulations produce large, high-dimensional datasets. We develop and apply statistical and machine-learning methods to assess sampling, identify informative coordinates, and distinguish persistent molecular behavior from noise.
Molecular discovery
Connecting physical insight to disease biology
In collaboration with experimental researchers, we apply computational biophysics to questions in drug discovery, cancer biology, protein aggregation, DNA damage and repair, and molecular recognition. Public descriptions remain broad until findings are peer reviewed.