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

这项由乔治亚大学的Henry F. Schaefer III和布达佩斯Eotvos大学的Attila Csaszar合作的美国-匈牙利研究项目的目标是利用最新的高度复杂的计算量子化学技术研究生物分子的结构及其模型。Schaefer教授在计算量子化学中心的团队在电子结构理论和相关化学问题的应用方面进行了领先的研究。Csaszar教授的团队专长于计算分子的结构和性质，开发理论分子光谱学的新技术，以及涉及物理化学和有机/生物化学的跨学科研究。这个由美国和匈牙利组成的团队打算利用现有的先进计算平台，缩小模型系统计算与实际实验之间的差距。该合作应产生可靠的化学主题电子结构数据，包括：1)生物分子的电子和质子亲和数据；2)多肽模型的核磁共振化学位移和j偶联常数；3)氨基酸的溶剂化数据。成功将为化学研究界提供重要生化系统的基准计算。该化学项目通过使美国和中欧的专家能够在共同感兴趣和能力强的领域结合互补的人才和共享研究资源，实现了推进科学知识的计划目标。更广泛的影响包括通过在合作机构的工作，将美国和匈牙利的研究生引入国际研究界，并直接参与该项目的先进计算和建模技术。

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.