Chemical, Biological and Drug Discovery Computing System

Straubinger, Robert

Abstract

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.