Acquisition of High Performance Computing for Undergraduate Chemical Research and Research Training

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The funding of this proposal will significantly enhance ongoing research, undergraduate research training, and will provide an Internet service to the national undergraduate chemical research community by providing high performance computing and information infrastructure equipment. The requested equipment will substantially upgrade our ability to analyze NMR data and add a completely new computational and modeling ability for direct use in our research projects and research training activities. Use of this equipment for current research at PLU will focus on the following projects. Biotechnology: Hypothetical enzyme inhibitors will be modeled and evaluated for their potential effectiveness before synthetic work is undertaken. New inhibitors and mechanistic probes will be designed. Enzyme active sites and other aspects of tertiary structure will be modeled using the requested software. Polymers: Model phase diagrams for polymer blends will be generated for use in studies of phase separation kinetics and local segmental dynamics. Potential blends will be screened to focus on the systems with the greatest potential. Polymer characterization by NMR and modeling of pertinent thermodynamic, solution, and conformational data will be needed in the phase diagram calculations. Bioengineering: Studies on the generation of electrokinetic fields in bone will be enhanced by extension of the current studies to three dimensions. Prediction of field effects in whole bone will thus become possible. In terms of research training, we will target two communities: local and national. First, we will utilize this equipment in our existing undergraduate research training courses. Second, an Internet accessible resource will be established for undergraduate students doing chemical research both in our program and around the country. In this on-line "community," students can exchange research ideas, find useful information, and take part in Internet based undergraduate research poster sessions. The console for our QE-PLUS 300 MHz FT-NMR will be upgraded allowing access to stored data through an ethernet connection. For the molecular modeling and NMR data analysis, a Silicon Graphics and an IBM RS6000 workstation will be acquired. The Silicon Graphics workstation will be primarily for graphical modeling software, and the RS6000 will be used for the computationally intense programs as well as a host for the Internet service. Biosym's Modeling packages, Spartan Modeling software, and NMR software (Felix) will be the core analysis tools for the research components. List/mail and gopher servers will be used for the Internet service for undergraduate chemical research.