Purchase of Computer Graphics Workstations and Fast Server for Chemistry Research

通过化学研究仪器和设施（CRIF）项目的奖励，加州大学欧文分校化学系将购买计算机图形工作站和快速服务器。该设备将加强在各种领域的研究，包括1)光谱的量子模拟和确定大型多原子系统的精确相互作用；2)多维核磁共振波谱处理新方法的发展；3)反应立体化学预测；4)建立2型分子内Diels-Alder反应的面选择性模型；5)蛋白质动力学的温度、水合作用和环境依赖性的分子动力学模拟研究；6)化学和生物学中的芳香反应性：二色氨酸交联；7)吲哚及相关二聚化反应机理；8) Thia-Sommelet异位脱芳；9)立体化学预测与阐释：5元氧鎓离子反应的立体选择性；有机硅异构化。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 California in Irvine will purchase computer graphics workstations and a fast server. This equipment will enhance research in a variety of areas including 1) quantum simulations of spectroscopy and the determination of accurate interactions for large polyatomic systems; 2) development of new methods to process multi-dimensional NMR spectra; 3) prediction of reaction stereochemistry; 4) modeling of the pi-facial selectivity of the type 2 intramolecular Diels-Alder reaction; 5) molecular dynamics simulation studies of the temperature, hydration and environmental dependence of protein dynamics; 6) aromatic reactivity in chemistry & biology: ditryptophan crosslinking; 7) mechanism of indole and related dimerization reactions; 8) Thia-Sommelet sigmatropic dearomatization; 9) prediction and elucidation of stereochemistry: stereoselectivity of 5-membered oxonium ion reactions; and 10) organosilicon isomerization.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.