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

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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.