Purchase of a Parallel Computer for Molecular Modeling

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With this award from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Iowa will purchase a parallel computer. This equipment will enhance research in a variety of areas including a) modeling the active sites of proteins; b) studies of zirconocene-olefin complexes; c) metal-metal bonding in electron-poor dinuclear compounds; d) electronic structure calculations of weakly bound metal ion-molecule complexes; e) studies of the role of H-bonds in active site function of serine enzymes; and f) experimental and computational studies of charge transfer complexes.A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.