Purchase of High-Performance Computing Environment for Research in Theoretical Biophysical Chemistry

购买高性能计算环境用于理论生物物理化学研究

• 批准号: 9816497
• 负责人: Hai-Lung Dai
• 金额: $ 7.32万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-02-01 至 2002-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9816497&HistoricalAwards=false
• 关键词: Purchase; Performance; Computing; Environment; Research

This award from the Chemistry Instrumentation and Facilities (CRIF) Program will allow the Chemistry Department at the University of Pennsylvania to purchase an Origin 2000 computer upgrade. Junior faculty Jeffery G. Saven, whose research focuses on the development of models of the kinetics and folding thermodynamics of proteins, and statistical theories for the combinatorial design of folding molecules, will be the primary user of the equipment. From both a fundamental and practical point of view, molecular folding is a very important area of research. Combinatorial chemistry and molecular biology methods now make it possible to create a broad diversity of molecules that can be screened for signs of molecular folding. Typically, the number of possible distinct molecules is intractably large. Saven is developing theoretical and computational approaches that can focus combinatorial libraries and provide chemists with information on the composition of sequences that are likely to fold to a predetermined structure. These theories also provide a framework for interpreting the results of combinatorial experiments in terms of molecular properties. Given the conformational complexity of proteins and the huge number of possible protein sequences, high-performance computers are needed for these calculations. Saven's research will advance our understanding of one of life's fundamental molecular processes, protein folding, and it will also have applications to pharmacology, medicine and biotechnology.

化学仪器和设施 (CRIF) 计划授予的这一奖项将允许宾夕法尼亚大学化学系购买 Origin 2000 计算机升级版。初级教师 Jeffery G. Saven 将成为该设备的主要用户，他的研究重点是蛋白质动力学和折叠热力学模型的开发，以及折叠分子组合设计的统计理论。 从基础和实践的角度来看，分子折叠是一个非常重要的研究领域。 组合化学和分子生物学方法现在可以创造出广泛多样性的分子，可以筛选分子折叠的迹象。 通常，可能的不同分子的数量非常大。 Saven 正在开发理论和计算方法，这些方法可以集中组合文库，并为化学家提供可能折叠成预定结构的序列组成的信息。 这些理论还提供了从分子特性角度解释组合实验结果的框架。 考虑到蛋白质构象的复杂性和可能的​​蛋白质序列的巨大数量，这些计算需要高性能计算机。 萨文的研究将增进我们对生命基本分子过程之一——蛋白质折叠的理解，并且还将应用于药理学、医学和生物技术。