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晶体学和cryEM数据分析的算法和程序。它们需要处理高速产生的数据。通过新的光子源，如先进光子源和CCD探测器，每秒10兆比特或更高。类似的数据速率是由配备CCD探测器的最先进的电子显微镜产生的，比如普渡大学安装的新型飞利浦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。生物学目的是利用x射线晶体学、冷冻电子显微镜（cyroRM）和3D图像重建技术，为蛋白质、核酸和复合物（如病毒、病毒受体和膜结合细胞表面分子）的结构测定提供改进的工具。实现这一目标的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为生物大分子结构研究所需的高性能计算创造新的算法，并行化旧的算法和设计方法。目标是为从数据采集到数据分析和数据可视化的结构确定的计算端提供一个集成的解决方案，并将其纳入我们在其他地方开发的系统程序，例如CCP4套件。由于在结构生物学方面的丰富经验以及在计算机科学和数学方面的专业知识，该小组处于独特的地位。该项目建立在结构生物学组和计算机科学系教师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. ***