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

Charles E.孟菲斯大学的韦伯斯特得到了化学系生命过程化学（CLP）项目的支持，以开发计算方法来解决磷酰基转移酶和过渡态类似物的机制和结构细节。该项目的重点是量子力学/分子力学计算分析的几个潜在物种的酶的反应途径。 与正在与目标酶工作的实验人员的合作允许与实验得出的数据进行比较，以产生实验和理论之间的循环协同作用。该研究项目对生物催化的应用具有潜在的益处，包括合理设计磷酰基转移酶的抑制剂，磷酰基转移酶在代谢和其他生物反应中起着重要作用。更广泛的影响包括一个教育计划，通过一系列研讨会培训孟菲斯所有66名高中化学教师，并协助课程开发和完善。这一外联工作使数千名学生受益，其中包括许多少数民族学生。

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.