Purchase of a Parallel Computer for Molecular Modeling

通过化学研究仪器和设施（CRIF）项目的奖励，爱荷华大学化学系将购买一台并行计算机。该设备将加强各种领域的研究，包括a)蛋白质活性位点的建模；B)锆石-烯烃配合物的研究；C)贫电子双核化合物中的金属-金属键；D)弱结合金属离子-分子配合物的电子结构计算；e)研究h键在丝氨酸酶活性位点功能中的作用；f)电荷转移配合物的实验和计算研究。快速、现代化的计算机工作站网络是满足化学部门计算需求的新途径。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用程序的研究。

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.