High Performance Computer System for Biomolecular and Systems Modeling

描述（由申请人提供）：这份高性能计算（HPC）仪器的申请是由一个研究人员联盟（COI）提交的，美国国立卫生研究院支持的研究要么完全依赖于这种仪器的获取，要么将从这种仪器的可用性中受益匪浅。COI代表了各种各样的用户，从经验丰富的计算主要用户（例如，Weinstein, Mehler, Shi, Andersen）到研究转向由基础科学驱动的计算的成员（例如，Boudker, Wu, Eliezer），并在经验丰富的同事和由PI领导的专家行政和基础设施管理团队的指导下。该小组代表了学术等级的多样性（5名正教授，4名助理教授），以及性别（6名男性，3名女性）。最重要的是，这个COI研究所代表的科学的范围、广度和深度是显著的。从分子生物物理学（Andersen, Mehler, Shi, Weinstein）和结构生物学（Blanchard, Boudker, Wu）到细胞生物化学（Eliezer）和综合系统生理学（Clancy），研究涉及癌症（Blanchard, Wu），神经退行性疾病（Eliezer），药物滥用（Weinstein）和传染病（Wu）的疾病机制；因此，它得到了几个NIH研究所（NIGMS， NIDA， HBLI， NINDS， NIAID， NIA）的支持。该申请详细描述了所请求的计算资源，如果获得，将如何使COI成员实验室中提到的NIH研究所支持的重要研究项目取得重大进展。提议的HPC计算集群包括总共近600个专用于HPC作业处理的核心，并已根据COI的特定需求进行了定制。基于分析的可视化和交互式图形是该COI工作的主要组成部分，并由高级沉浸式可视化环境（CAVE）补充，该环境将与所要求的HPC集群集成，以使COI的许多项目需要交互式可视化。利用计算生物医学研究所（ICB）提供的现有人力和基础设施资源，该集群将被安置在位于威尔康奈尔大学校园的一个现成的、专用的高密度高性能计算数据中心中，该集群将由PI领导的技术管理团队（TMT）的专业人员为COI维护。这个专业团队得到了ICB的全力支持，并致力于以良好的组织方式高效地维护科学计算资源和基础设施，坚持最高的专业标准，详见应用程序。该资源将由管理和咨询委员会（MAC）监督，该委员会由集群用户以及具有计算经验的外部成员组成。与已经可用的基础设施相结合，通过相关资源来维护、管理和增强它，所需设备的可用性将在一个多样化但高度协作的杰出研究人员群体中创造科学和学术协同作用。

DESCRIPTION (provided by applicant): This application for the acquisition of High Performance Computing (HPC) instrumentation is submitted by a Consortium of Investigators (COI) whose NIH-supported research is either entirely dependent on access to, or would benefit greatly from, the availability of such instrumentation. The COI represents a diverse spectrum of users from experienced major users of computation (e.g., Weinstein, Mehler, Shi, Andersen), to members whose research is turning towards computation driven by the underlying science (e.g., Boudker, Wu, Eliezer) and with the guidance of the experienced colleagues and an expert administrative and infrastructure management team headed by the PI. The group represents diversity in academic rank (5 Full Professors, 4 Assistant Professors), as well as gender (6 men, 3 women). Most importantly, the scope, breadth and depth of the science represented by the research of this COI are remarkable. Ranging from molecular biophysics (Andersen, Mehler, Shi, Weinstein) and structural biology (Blanchard, Boudker, Wu) to cell biochemistry (Eliezer), and integrated systems physiology (Clancy), the research addresses disease mechanisms in cancer (Blanchard, Wu), neurodegeneration (Eliezer), drug abuse (Weinstein), and infectious diseases (Wu); it is therefore being supported by several NIH Institutes (NIGMS, NIDA, HBLI, NINDS, NIAID, NIA). The application describes in detail how the requested computational resource, if awarded, will enable significant progress on the important research projects supported by the mentioned NIH institutes in the labs of the COI members. The proposed HPC compute cluster comprises a total of nearly 600 cores dedicated to HPC job processing, and has been tailored to the specific needs of the COI. Visualization and interactive graphics based analysis are major components of the work of this COI and are complemented by the advanced immersive visualization environment (CAVE) that will be integrated with the requested HPC cluster to enable the COI's many projects requiring interactive visualization. Taking advantage of the established human and infrastructure resources made available by the Institute for Computational Biomedicine (ICB) in which the cluster will be housed in a ready, dedicated high-density HPC data center located on the Weill Cornell campus, the cluster will be maintained for the COI by the staff of professionals in the Technology Management Team (TMT) headed by the PI. This professional team is fully supported by the ICB and is dedicated to the efficient maintenance of scientific computing resources and infrastructure in a well organized manner, adhering to the highest professional standards, as detailed in the application. The resource will be supervised by a Management and Advisory Committee (MAC) composed of cluster users, as well as an outside member with computational experience. Integrated with the infrastructure already available to maintain, manage and enhance it with related resources, the availability of the requested equipment will create a scientific and academic synergy within a diverse but highly collaborative group of outstanding investigators. PUBLIC HEALTH RELEVANCE: The high performance computer requested in this application will serve a group of experienced researchers supported by the NIH to make faster progress and deeper discoveries and innovation in their research on the mechanisms of various diseases including cancer, Alzheimer's, Parkinson's, drug abuse and infectious diseases. Their work depends on computers to learn the structure of molecular components of cells and viruses, and to describe mechanisms of heart function and cardiac arrhythmias. The advanced computer will make their work more productive and should lead to fast leads for therapies and prevention.