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

化学仪器和设施（CRIF）计划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。初级教师杰弗里G。Saven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，他将成为该设备的主要用户。 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多种多样的分子，这些分子可以被筛选出分子折叠的迹象。 通常，可能的不同分子的数量是难以理解的大。 Saven正在开发理论和计算方法，这些方法可以聚焦组合库，并为化学家提供有关可能折叠成预定结构的序列组成的信息。 这些理论也提供了一个框架，解释组合实验的结果在分子性质方面。 考虑到蛋白质构象的复杂性和大量可能的蛋白质序列，需要高性能计算机来进行这些计算。 Saven的研究将促进我们对生命的基本分子过程之一，蛋白质折叠的理解，它也将应用于药理学，医学和生物技术。

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.