-Developed and tested fast methods to predict protein-ligand binding affinities.

· Designed and conducted wide-angle X-ray scattering, isothermal calorimetry, and neutron spin echo experiments to study protein-ligand binding and enzyme catalysis in model systems including adenylate kinase, alcohol dehydrogenase, and calmodulin· Developed and applied statistical methods to analyze protein-ligand interactions with wide- angle X-ray scattering· Developed method for using nonequilibrium driven processes as Monte Carlo moves· Formulated algorithms for regenerative Markov chain Monte Carlo simulation· Derived new optimized estimator for absolute free energies from "replica gas" simulations

· Invented statistical estimator to compute path-ensemble averages from bidirectional single- molecule pulling and similar experiments and simulations· Invented "postprocessing" estimator for free energies from irreversible computer simulations· Developed estimator for equilibrium ensemble averages from nonequilibrium processes· Derived analytical results showing the validity of new theorems in nonequilibrium statistical mechanics for a number of model systems

-Conducted and analyzed computer simulations of medically-relevant biological macromolecules.-Extended free energy estimators based on nonequilibrium statistical mechanics.