Proceedings of the National Academy of Sciences of the United States of America

About the PNAS Member Editor
Name Hammes-Schiffer, Sharon
Location Yale University
Primary Field Chemistry
Secondary Field Biophysics and Computational Biology
 Election Citation
Hammes-Schiffer has developed an original, innovative theory for proton-coupled electron transfer reactions that has illuminated the behavior of chemical systems. She has designed novel, hybrid quantum-classical molecular dynamics methods for the simulation of proton and hydride transfer reactions that have provided penetrating insights into enzymic catalysis.
 Research Interests
Hammes-Schiffer's research centers on the investigation of charge transfer reactions, dynamics, and quantum mechanical effects in chemical, biological, and interfacial processes. Her work encompasses the development of analytical theories and computational methods, as well as applications to a wide range of experimentally relevant systems. She has developed quantum mechanical and hybrid quantum-classical theories for proton-coupled electron transfer reactions, hydrogen tunneling in solution and enzymes, and fundamental electron-proton interactions and non-Born-Oppenheimer effects. Her calculations have assisted in the interpretation of experimental data and have provided predictions of rates and hydrogen/deuterium kinetic isotope effects. Her biological simulations have elucidated the roles of hydrogen tunneling, electrostatics, and protein motion in enzyme catalysis, as well as the impact of distal mutations. She and her collaborators proposed that equilibrium conformational changes and fluctuations throughout the protein facilitate enzyme catalysis. In conjunction with experimental collaborators, her calculations of proton-coupled electron transfer in molecular electrocatalysts are guiding the design of more effective catalysts for energy conversion processes relevant to solar energy devices.

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