MRI: Acquisition of a High Performance Computing Cluster to Enhance the Undergraduate Discovery Experience

University Of Wisconsin-Eau Claire, Eau Claire WI

Investigators

Abstract

This project will fund the acquisition of a graphical processing unit (GPU)/central processing unit (CPU) hybrid high performance computing cluster (HPC) to enable undergraduate research and education. The cluster will be used for high impact research, discovery, and learning across several disciplines encompassing Biology, Chemistry, Computer Science, Geography, Material Science and Engineering, Mathematics, and Physics. The additional compute capacity will promote research-embedded classrooms and integrating computational science into the standard curriculum. It will provide a significant push to student development, code development, program profiling, system tuning, and system administration. In addition the infrastructure will enable discovery of modeling and simulation technologies that may elucidate molecular mechanisms for drug delivery, computational design catalysts for renewable energy and chemical synthesis, advanced computational analysis tools for next generation informatics and big data, and improved understanding of risk and resistance to breast cancer. The instrumentation will serve studies that employ hybrid quantum/classical simulations, for example investigation of the influence of protein dynamics on catalysis and inhibitions involving electron transfer and group reaction in two important families of enzymes (quinine reductases and aminoacyl-tRNA synthetases). The inhibitory mechanisms in these proteins are actively studied in the development of drugs with anti-cancer and anti-pathogenic properties. These studies may pave the way to design mechanism-based inhibitors of these enzymes. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.