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

美国-匈牙利关于生物分子构建单元的明确结构表征的研究

• 批准号: 0312355
• 负责人: Henry Schaefer III
• 金额: $ 4.5万
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-09-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0312355&HistoricalAwards=false
• 关键词: U.S.; Hungary; Research; Definitive; Structural

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.

佐治亚大学亨利·舍夫三世（Henry F. Schaefer III）与布达佩斯Eotvos大学的Attila Csaszar之间的这项美国 - 匈牙利研究项目的目标是使用最新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小组在电子结构理论和相关化学问题上的应用方面进行了领先的研究。 CSASZAR教授的小组在分子的结构和特性中具有专业知识，在理论分子光谱中开发新技术以及涉及物理化学和有机/生物化学的跨学科研究。这支美国匈牙利团队共同打算使用可用的高级计算平台来缩小模型系统和真实实验的计算之间的差距。 该协作应在化学主题受试者上产生可靠的电子结构数据，包括：1）对生物分子的电子和质子亲和力数据； 2）肽模型上的NMR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针对重要生化系统的基准计算。该化学项目实现了通过使美国和中欧的专家能够结合互补才能并在浓厚的共同利益和能力领域共享研究资源来促进科学知识的计划目标。 更广泛的影响包括通过合作机构的工作将美国和匈牙利研究生引入国际研究界，并直接参与该项目的高级计算和建模技术。