CHEMICAL, BIOLOGICAL AND DRUG DISCOVERY COMPUTING SYSTEM

对于从事50多个NIH支持项目的45个教师实验室的135个用户来说，计算在推进化学、生物和制药领域的知识方面起着核心作用。计算化学、分子相互作用的研究和分子可视化是主要的应用。迫切需要一个分布式系统的国家的最先进的计算硬件，以支持这些项目的需求。有几个因素突出了这一需要。首先，合并了多个计算软件包的冗余软件许可证，提供了更多的软件功能，但增加了用户数量，使工作站的能力紧张。第二，从多个服务器中消除冗余软件给单个临时服务器带来了更大的负载。第三，软件的升级使中央计算地点的一些低功率工作站过时。为应付这方面的需要，我们会购置（1）一台高性能的多处理器服务器，并备有足够的记忆体和磁盘储存资源，以应付用户的需要;以及（2）一台设备足够的工作站和一部图像输出装置，这些装置会设于现有的中央网站。系统支助将由13名经验丰富的中央工作人员提供，财务业务将通过一个12年多来提供共享计算设施的结构进行管理。拟议的硬件购置加上用户支持的软件，将提供更大的处理能力、更强的可视化能力和一个平台，用于开发可过渡到联合国大学超级计算机的并行处理方法。它的可用性不仅可以提高生产力，而且还可以为大量NIH支持的用户提供广泛的高级软件。

For 135 users in 45 faculty laboratories engaged in more than 50 NIH- supported projects, computation plays a central role in advancing knowledge in the chemical, biological, and pharmaceutical fields. Computational chemistry, investigations of molecular interactions, and molecular visualization are major applications. There exists a pressing need for a distributed system of state-of-the-art computational hardware to support the needs of these projects. This need has been heightened by several factors. First, multiple redundant software licenses for computational packages have been coalesced, providing additional software capabilities but increasing the number of users and straining workstation capacity. Second, the elimination of redundant software from multiple servers has placed greater load on a single temporary server. Third, upgrading of the software has made obsolete some lower-powered workstations in centralized computational locations. We seek to address this need through the purchase of (1) a high-performance multi-processor server with adequate memory and disk storage resources to support the needs of the user group, and (2) adequately-equipped workstations and a graphics output device which will be located in an existing central site. System support will be provided by an experienced, centralized staff of 13, and financial operations will be managed through a structure that has provided for shared computational facilities for more than 12 years. The proposed hardware acquisition, coupled with user-supported software, would provide greater processing power, enhanced visualization capabilities, and a platform for development of parallel processing approaches that can be transitioned to the University's supercomputers. Its availability would not only enhance productivity, but also make a wide range of advanced software available to a significant number of NIH-supported users.