Research
We build models and algorithms to study molecular behavior for drug design, from molecular dynamics to biomolecular function and free-energy landscapes.
We develop estimators and computational strategies for molecular partition functions, thermodynamic quantities, and configurational integrals in systems large enough to be chemically meaningful.
We investigate the molecular basis of biological function using structure-based modeling, molecular dynamics simulations, enhanced sampling, and quantitative analysis of biomolecular interactions.
We explore physics-based approaches and machine-learning methods for drug discovery, in particular to battle antimicrobial resistance and neurodegenerative diseases.
We value clear, reusable software and transparent workflows that allow theoretical ideas to become practical tools for the broader molecular science community.