PETASCALE BIOMOLECULAR SIMULATION

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级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NSF资助的 Blue Waters(http://www.ncsa.illinois.edu/BlueWaters/)IBM POWER7持续 Petascale计算系统将于2011年安装在校园中。100人的模拟 使用NAMD的百万个原子(指定为http://www.ks.uiuc.edu/Research/namd/) 作为对机器和资源的验收测试获得了竞争性奖励 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长，脊髓灰质炎病毒进入过程中的结构转变， 通过棒状结构域雕刻细胞膜，并通过 生色团细胞器。为了支持这些模拟，该资源也具有竞争力 获得了NIH小型设备补助金，该资金已被用于组装 “Petascale分子动力学数据处理系统”，容量超过200TB 包括存储、图形处理器加速的计算服务器和大容量内存， 超高分辨率可视化系统。

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.