MRI: Acquisition of Large Shared-Memory Computing for the Center for Computational Sciences at Duquesne University

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Duquesne University's Bayer School of Natural and Environmental Sciences, the McAnulty College and Graduate School of Liberal Arts, and the Mylan School of Pharmacy will upgrade its computer facility for research, research training and integration of research/education activities at its Center for Computational Sciences (CCS) with this award of two 32-core large, shared-memory computers from the Major Research Instrumentation (MRI) program. This computational facility will be used to investigate problems in a number of areas, for example: 1) Surface Chemistry: Creation and Study of Biofilm Structure, Activity and Anti-infection Properties; 2) New Materials: Synthesis and Study of Diamond-Like Semiconductors with Novel Magnetic Properties; 3) Synthetic Organic Chemistry: Stereoselective Alkylations of Nitrile Anions and Impact of Solvent; 4) Inorganic Chemistry: Role of Counterion and Monomer Coordination in Copper(I) Catalyzed Cyclopropanation Reactions.The high performance research grade computer will be shared by theoretical and experimental scientists to perform simulations, modeling of properties and structures of molecules, and understand mechanisms of chemical, biochemical and physical changes. Students will use advanced computing in investigating broad scientific themes, such as nanotechnology, homeland security, advanced instrumentation, pharmaceutical drug design, forensic sciences and chemical biology. The plan is to expand meaningful research opportunities, through support of state-of-the-art computer facilities, to faculty members and undergraduate students at LSAMP and PUI schools. The computational resource will also be used in teaching and classroom instruction.