Elucidating chemical features and biological functions of short hydrogen bonds

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Quantum effects are largely neglected in the description of living organisms, despite their importance in a wide variety of biological processes. Hydrogen bonds are best recognized as interactions that help fold DNA, RNA, and proteins into their functional shapes. Hydrogen bonds that bring atoms together to very short distances show prominent quantum mechanical properties and are closely associated with biological functions that range from enzymatic catalysis to antibiotic resistance. With this award, the Chemistry of Life Processes Program in the Chemistry Division is funding Dr. Lu Wang from Rutgers University to computationally elucidate the quantum nature and biological functions of short hydrogen bonds (SHBs) in proteins. This project utilizes first principles calculations and simulations (based on the concepts of atomic nuclei and electrons) to unravel the quantum fluctuations and biological roles of SHBs in proteins that signal changes in a cell or that catalyze chemical reactions. Results from these studies provide guiding principles to the design of novel proteins and bio-inspired materials with enhanced functions. This project also enables graduate and undergraduate students, particularly women and students from underrepresented minority groups, to learn advanced computational methods and to discover the essential roles of quantum effects in biological systems.This research project examines how the interplay of chemical features and quantum effects determines the biological functions of SHBs. The structural and chemical factors that facilitate the formation of SHBs are uncovered by statistically analyzing the Protein Data Bank. The impact of electronic and nuclear quantum effects on the proton behavior, spectroscopic shifts and functional roles of SHBs are studied by first principles simulations, with particular emphasis on the biological processes of bacterial phototaxis and enzyme catalysis. Information from this study helps establish a structure-property relation that explains and predicts the functions of biological SHBs.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.