CAREER: Mind your P's and O's--Theoretical Studies on Phosphoryl Transfer Enzymes: Transition-State Analogues and Catalysis

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Professor Charles E. Webster of the University of Memphis is supported by the Chemistry of Life Processes (CLP) Program in the Division of Chemistry to develop computational methods to address mechanistic and structural details of phosphoryl transfer enzymes and transition state analogues. The project focuses on quantum mechanics/molecular mechanics computational analysis of several potential species on the enzyme's reaction pathway. Collaborations with experimentalists that are working with the target enzymes allow comparison with experimentally derived data to produce a cyclic synergism between experiments and theory. This research project has potential benefits for applications in biocatalysis, including the rational design of inhibitors for phosphoryl transfer enzymes, which play an important role in metabolic and other biological reactions. The broader impacts involve an educational program to train all 66 high school chemistry teachers in Memphis through a series of workshops, and to assist with curriculum development and refinement. This outreach effort benefits several thousand students, including many minorities.