Quantum-Classical Path Integral Simulation of Enzyme-Catalyzed Proton Transfer

Thomas Allen, Ohio Supercomputer Center

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Understanding biological charge transfer reactions is of critical importance, both as a window into fundamental metabolic processes and also as a fertile source of ideas for cutting-edge technological challenges, including energy storage and the development of novel catalytic materials. A major challenge in simulating these processes is the inherently quantum nature of the electrons and protons involved, demanding significant computational effort to study realistic systems. During his fellowship, Allen will use a new quantum-classical method recently developed by the research team of his advisor to perform unprecedentedly rigorous calculations on the proton transfer reaction occurring in triosephosphate isomerase, a major contributor to the glycolytic pathway.