MINI-SUPER COMPUTER

该提案要求资金购买一台迷你超级计算机， 将为以下问题提供高成本效益的解决方案 进行直接相关的大规模计算 国立卫生研究院资助的加州大学研究项目的数量 宾夕法尼亚州。正在讨论的这组研究人员(Klein，Blasie. Hochstrasser、Lu和Opella)目前正在研究结构和 胶束和膜等问题中的动力学行为 利用各种理论和方法来研究蛋白质和基因 实验技术。 计算机模拟分子动力学计算(Klein)现在 作为对真实实验的有力补充，如X射线 以及中子散射(Blasie)、核磁共振(Opella/Lu)和激光 目前正在宾夕法尼亚大学进行的散布(Hochstrasser)。至 探测生物物理系统。 具体地说，请求的迷你超级计算机将用于携带 进行分子动力学模拟，以帮助 解释与以下内容有关的实验： A)水溶液中的胶束和双层(克莱因)， B)模型膜系统，即衬底支撑单分子膜和 双层(克莱恩/布莱西)， C)受核磁共振数据约束的蛋白质结构精细化 (欧佩拉)， D)蛋白质和核酸结构的改进受 核磁共振数据(Lu)，以及 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 理论和实验之间不仅是为了更好地解释 实验数据，但也提出了新的实验，可能 从而解决悬而未决的口译问题。

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.