PETASCALE BIOMOLECULAR SIMULATION

千万亿级生物分子模拟

• 批准号: 8363663
• 负责人: JAMES A PHILLIPS
• 金额: $ 6.63万
• 依托单位: UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2012-09-09
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363663
• 关键词: Award; Bioinformatics; Cellular Membrane; Chromatophore; Computer Systems; Computer software; Equipment; Funding; Grant; Human poliovirus; Illinois; Imagery; Memory; Modeling; National Center for Research Resources; Organelles; Polioviruses; Principal Investigator; Proteins; Research; Research Infrastructure; Resource Allocation; Resources; Ribosomes; Source; Specific qualifier value; System; Testing; United States National Institutes of Health; Water; computerized data processing; computing resources; cost; molecular dynamics; simulation; ultra high resolution

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. The Resource is preparing both software and hardware to utilize the NSF-funded Blue Waters (http://www.ncsa.illinois.edu/BlueWaters/) IBM POWER7 sustained petascale computing system to be installed on campus in 2011. A simulation of 100 million atoms using NAMD (http://www.ks.uiuc.edu/Research/namd/) is specified as an acceptance test for the machine and the Resource was competitively awarded one of the first Petascale Computing Resource Allocations, which will be used to explore protein elongation in the ribosome, structural transitions in poliovirus entry, sculpting cellular membranes by BAR domains, and energy conversion by the chromatophore organelle. To support these simulations, the Resource was also competitively awarded an NIH small equipment grant that has been used to assemble a "Petascale Molecular Dynamics Data Processing System" with over 200 terabytes of storage, graphics-processor-accelerated compute servers, and a large-memory, ultra-high-resolution visualization system.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 子项目的主要研究者可能是由其他来源提供的， 包括其他NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 该资源正在准备软件和硬件，以利用国家基金会资助的 Blue沃茨（http：//www.ncsa.illinois.edu/BlueWaters/）IBM POWER 7持续 2011年将在校园安装千万亿次计算系统。模拟100 使用NAMD（http：//www.ks.uiuc.edu/Research/namd/）指定了百万原子 作为机器的验收测试，资源被竞争性地授予 第一批Petascale计算资源分配之一，将用于 探索核糖体中的蛋白质延伸，脊髓灰质炎病毒进入的结构转变， 通过BAR结构域雕刻细胞膜，并通过 色素细胞器为了支持这些模拟，资源还竞争性地 授予NIH小型设备补助金，用于组装 “Petascale分子动力学数据处理系统”，超过200 TB 存储、图形处理器加速的计算服务器，以及大内存， 超高分辨率可视化系统