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

通过计算和模拟探索基于蛋白质的分子识别：可靠表征 pi-pi 相互作用的多中心混合方法

• 批准号: 0517067
• 负责人: Gregory Tschumper
• 金额: $ 37.5万
• 依托单位: University of Mississippi
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0517067&HistoricalAwards=false
• 关键词: Probing; Protein; Based; Molecular; Recognition

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.

密西西比大学的Gregory Tschumper在理论和计算化学项目的支持下，部分得到了刺激竞争性研究实验项目的支持，开展了关于理解蛋白质对腺嘌呤和结构相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。这项研究正在通过开发一系列混合量子力学计算方法来探索π-π堆积相互作用在识别过程中的重要性，并与肯塔基州的默里州立大学的J. Ricky考克斯教授合作完成。考克斯教授正在对计算所涉及的同一结合过程进行热化学测量。PI的研究是与代表密西西比人口的不同群体的本科生和研究生一起进行的，因此有助于扩大代表性不足的群体对科学的参与。PI还将其研究成果纳入该部门的统一计算化学课程，并将通过网站免费分发通过这项研究开发的任何软件。