Our work is focused on the applications of statistical mechanics to the modeling and simulation of processes in biology, ranging from small molecule discovery for therapeutics and tool molecules, novel free energy methods for drug and protein design, biocatalyst discovery and design, and protein and RNA folding. Data science and machine learning, more specifically, are integral to the development and application areas under study in our group. Applications integrating data science and AI approaches include recent efforts to discover and design protein molecules to perform highly specific chemical transformations (biocatalysts). Other areas include enhanced sampling of chemical space in free energy calculations.
