U.S.-Hungary Research on a Definitive Structural Characterization of Building Units of Biomolecules

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The goal of this U.S.-Hungarian research project between Henry F. Schaefer III of the University of Georgia and Attila Csaszar of Eotvos University, Budapest, is to study the structure of biomolecules and their models using the latest highly sophisticated techniques of computational quantum chemistry. Prof. Schaefer's group at the Center for Computational Quantum Chemistry performs leading research in electron structure theory and applications to relevant chemical problems. Prof. Csaszar's group has expertise in computation of the structure and properties of molecules, developing new techniques in theoretical molecular spectroscopy and cross-disciplinary investigations that involve physical chemistry and organic/biochemistry. Together, this US-Hungarian team intends to use the available advanced computing platforms to close the gap between computations on model systems and real experiments. The collaboration should yield reliable electronic structure data on chemically topical subjects, including: 1) electron and proton affinity data on bio-molecules; 2) NMR chemical shifts and J-coupling constants on peptide models; and 3) solvation data on amino acids. Success would provide the chemical research community with benchmark calculations for important biochemical systems. This chemistry project fulfills the program objective of advancing scientific knowledge by enabling experts in the United States and Central Europe to combine complementary talents and share research resources in areas of strong mutual interest and competence. Broader impacts include the introduction of U.S. and Hungarian graduate students to the international research community through work at the partner institutions and direct involvement in the project's advanced computation and modeling techniques.