Probing Protein-Based Molecular Recognition through Computation and Simulation: Multicentered Hybrid Methods for the Reliable Characterization of pi-pi Interactions

密西西比大学的Gregory Tschumper得到了理论和计算化学项目的支持，并部分得到了刺激竞争性研究实验项目的支持，以开展关于理解腺嘌呤和蛋白质结构类似分子的分子识别的研究。许多蛋白质结合含腺嘌呤的配体并参与重要的细胞功能。该研究正在通过开发一系列混合量子力学计算方法来探索pi-pi堆叠相互作用在识别过程中的重要性，该研究是与肯塔基州默里州立大学的J. Ricky Cox教授合作完成的。考克斯教授正在进行与计算相同的结合过程的热化学测量。PI的研究是由代表密西西比人口的本科生和研究生组成的不同群体进行的，因此，这有助于扩大代表性不足的群体对科学的参与。该项目还将他的研究成果纳入该系统一的计算化学课程，并将通过网站免费发布通过该研究开发的任何软件。

Gregory Tschumper of the University of Mississippi is supported by the Theoretical and Computational Chemistry program and partially supported by the Experimental Program to Stimulate Competitive Research to carry out research on understanding the molecular recognition of adenine and structurally similar molecules by proteins. Many proteins bind adenine-containing ligands and are involved in vital cellular functions. The research is probing the importance of pi-pi stacking interactions in the recognition process through the development of a series of hybrid quantum-mechanical computational methods and is being done in collaboration with Prof. J. Ricky Cox at Murray State University, a predominantly undergraduate institution in Kentucky. Prof. Cox is carrying out thermochemical measurements of the same binding processes which the computations are addressing. The PI's research is being carried out with a diverse group of undergraduate and graduate students representative of the Mississippi population and is, thus, helping to broaden the participation of under-represented groups in science. The PI is also including results of his research in a unified computational chemistry curriculum for the department and will freely distribute via a website any software developed through this research.