MINI-SUPER COMPUTER

该提案要求资金购买一台微型超级计算机， 将提供一个高成本效益的解决方案， 进行大规模的直接相关的计算， N.I.H.数量资助的研究项目在大学 宾夕法尼亚 研究小组的问题（克莱因，Blasie。 Hochstrasser，Lu和Opella）目前正在研究结构和 从胶束到膜的动力学行为 蛋白质和基因，使用各种理论和 实验技术 计算机模拟分子动力学计算（克莱因）现在有 作为真实的实验的有力补充， 中子散射（Blasie）、NMR（Opella/Lu）和激光 散射（Hochstrasser），目前正在宾夕法尼亚州进行。到 探测生物物理系统。 具体来说，所要求的微型超级计算机将用于携带 进行分子动力学模拟， 与以下有关的实验的解释： a）水溶液中的胶束和双层（Klein）， B）模型膜系统，即基底支撑的单层，和 双层（Klein/Blasie）， c）通过NMR数据约束的蛋白质结构精修 （Opella）， d）蛋白质和核酸结构精修， NMR数据（Lu），和 e）液体和蛋白质中的分子运动（Hochstrasser）。 上述计划的长期目标是提供一个强有力的联系 不仅是为了更好地解释 实验数据，但也建议新的实验， 从而解决悬而未决的解释问题。

This proposal requests funds to purchase a mini-supercomputer that will provide an highly cost effective solution to the problem of carrying out large scale computations of direct relevance to a number of N.I.H. funded research projects at the University of Pennsylvania. The group of researchers in question (Klein, Blasie. Hochstrasser, Lu, and Opella) is currently studying structural and dynamical behavior in problems ranging from micelles and membranes to proteins and genes using a variety of theoretical and experimental techniques. Computer simulation molecular dynamics calculations (Klein)have now emerged as a powerful complement to real experiments such as X-ray and neutron scattering (Blasie), NMR (Opella/Lu), and laser light scattering (Hochstrasser) that are currently underway at Penn. to probe biophysical systems. Specifically the requested mini-supercomputer will be used to carry out molecular dynamics simulations in order to aid the interpretation of experiments relating to: a) micelles and bilayers in aqueous solution (Klein), b) model membrane systems i.e. substrate supported monolayers and bilayers (Klein/Blasie), c) protein structure refinement constrained via NMR data (Opella), d) protein and nucleic acid structure refinement constrained via NMR data (Lu), and e) molecular motions in liquids and proteins (Hochstrasser). The long term goal of the above program is to provide a strong link between theory and experiment not only in order to better interpret experimental data but also to suggest new experiments that might thereby resolve outstanding issues of interpretation.