My research interests are focused on the development and application of computational methods for studying the structure, function, folding, and dynamics of proteins. We work on problems involving the interplay between computational models in structural biology and experiments at different levels of resolution and different time scales from femtoseconds to seconds or longer. Using computational statistical mechanics as a framework, we study solvation effects in chemistry and biophysics, and develop methods and effective potentials for simulating these systems. Our recent work is focused on the development of novel free energy methods for modeling protein-ligand binding, allosteric conformational changes of proteins, and studying their energy and evolutionary landscapes.
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