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

孟菲斯大学的查尔斯·E·韦伯斯特教授得到化学系生命过程化学(CLP)计划的支持，开发计算方法来研究磷酸基转移酶和过渡态类似物的机理和结构细节。该项目重点是对酶反应途径上的几个潜在物种进行量子力学/分子力学计算分析。与研究目标酶的实验者合作，可以与实验得出的数据进行比较，从而在实验和理论之间产生循环协同效应。这一研究项目在生物催化方面具有潜在的应用价值，包括合理设计磷酸转移酶抑制剂，这些酶在代谢和其他生物反应中发挥着重要作用。更广泛的影响包括一个教育项目，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。这一外展努力使数千名学生受益，其中包括许多少数族裔。

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.