Multidisciplinary Challenge (MDC): Parallel and Distributed Computing for Solving Large Structural Biology Problems

9527131 Marinescu博士和他的合作者将开发用于实时数据采集和分析结晶学和晶体电子显微镜数据的算法和程序。它们是处理以高速率产生的数据所必需的。10兆比特每秒或更多，由先进的光子源和CCD探测器等新的光子源实现。配备了CCD探测器的最先进的电子显微镜也产生了类似的数据速率，例如安装在普渡大学的新型飞利浦CM200。这种数据流的实时分析需要并行和分布式计算。这项研究将由普渡大学结构研究中心和计算机科学系的成员进行跨学科合作。生物学目标是提供改进的工具，使用X射线结晶学、冷冻电子显微镜(CyroRM)和3D图像重建来确定蛋白质、核酸和复合体(如病毒、病毒受体和膜结合的细胞表面分子)的结构。这方面的一个基本要求是结构生物学和高性能计算的融合。计算机科学的目标是创造新的算法，使旧的算法并行化，并为生物大分子结构研究所需的高性能计算设计方法。%目标是为结构确定的计算方面提供从数据采集到数据分析和数据可视化的集成解决方案，并将在其他地方开发的程序(如CCP4套件)整合到我们的系统中。这一群体处于独特的地位，因为他们在结构生物学方面拥有丰富的经验，并拥有计算机科学和数学方面的专业知识。这个项目建立在结构生物学组的教师和计算机科学系之间正在进行的合作研究的基础上。***

9527131 Marinescu Dr. Marinescu and his collaborators will develop algorithms and programs for real time data acquisition and analysis of crystallographic and cryEM data. These are required to process data produced at high rates. 10 Mbits per second or more, by new photon sources like the Advance Photon Source and by CCD detectors. Similar data rates are produced by state of the art electron microscopes equipped with CCD detectors such as the new Philips CM200 installed at Purdue. Real time analysis of such data streams require parallel and distributed computing. The research will be done by an interdisciplinary collaboration among members of Purdue's Center for Structural Studies and Department of Computer Sciences. The biological objectives are to provide improved tools for the structure determination of proteins, nucleic acids, and complexes such as viruses, virus-receptors, and membrane bound cell surface molecules using X-ray crystallography, cryo-electron microscopy (cyroRM), and 3D image reconstruction. An essential requirement for this is the fusion of structural biology and high performance computing. The computer science objective is to create new algorithms, parallelize old ones, and design methodologies for the high performance computing required in structural studies of biological macromolecules. %%% The goal is to provide an integrated solution for the computational side of structure determination from data acquisition to data analysis and data visualization and to incorporate into our system programs developed elsewhere, e.g., the CCP4 suite. This group is in a unique position due to the extensive experience in structural biology augmented by expertise in computer science and mathematics. This project builds on ongoing collaborative research between faculty in the Structural Biology group and Computer Science department. ***