PARALLEL COMPUTING OF ESR LINE SHAPES FROM BIOLOGICAL SYSTEMS

生物系统 ESR 线形状的并行计算

• 批准号: 8363950
• 负责人: ZHICHUN LIANG
• 金额: $ 1.34万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-01 至 2012-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363950
• 关键词: Code; Data; Diffusion; Funding; Funding Agency; Grant; Lipids; Membrane Proteins; Modeling; National Center for Research Resources; Principal Investigator; Research; Research Infrastructure; Resources; Shapes; Source; Structure; System; Techniques; Technology; Testing; United States National Institutes of Health; biological systems; complex biological systems; cost; meetings; parallel computing; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. We are applying parallel computing techniques to the spectral simulations and fittings of slow motional ESR data. We are planning on installing a new cluster of 16-18 nodes to implement the parallel computing tasks. This will meet the increasing computational challenges we are facing when our slowly relaxing local structure (SRLS) model is applied to more complex biological systems, such as anisotropic lipid membranes and protein either/both diffusion tilts or/and cage tilts. It will also allow us to include more dynamic modes to better approximate the rotational dynamics in these systems. We are now testing our parallelized codes on a number of existing clusters on campus, which will help us to decide what kind of cluster best meets our special needs, contingent on the availability of suitable funding sources.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的首席研究员可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 我们正在将并行计算技术应用于慢运动 ESR 数据的光谱模拟和拟合。 我们计划安装一个16-18个节点的新集群来实现并行计算任务。 当我们的缓慢松弛局部结构（SRLS）模型应用于更复杂的生物系统（例如各向异性脂质膜和蛋白质任一/两者扩散倾斜或/和笼倾斜）时，这将满足我们面临的日益增加的计算挑战。 它还将使我们能够包含更多动态模式，以更好地近似这些系统中的旋转动力学。我们现在正在校园内的许多现有集群上测试我们的并行代码，这将帮助我们根据是否有合适的资金来源来决定哪种集群最能满足我们的特殊需求。