Purchase of Computer Graphics Workstations and Fast Server for Chemistry Research

凭借化学研究仪器和设施（CRIF）计划的这一奖项，位于欧文的加州大学化学系将购买计算机图形工作站和快速服务器。该设备将加强在多个领域的研究，包括1）光谱学的量子模拟和大型多原子系统精确相互作用的测定; 2）开发处理多维NMR光谱的新方法; 3）预测反应立体化学; 4）模拟2型分子内Diels-Alder反应的π面选择性; 5）蛋白质动力学的温度、水合和环境依赖性的分子动力学模拟研究; 6）化学生物学中的芳香族反应性：双色氨酸交联; 7）吲哚和相关二聚反应的机理; 8）Thia-Sommelet σ向脱芳构化; 9）立体化学的预测和阐明&：五元氧鎓离子反应的立体选择性;和10）有机硅异构化。快速、现代计算机工作站的工作站网络是满足化学系计算需求的新途径。这样的“计算机网络”也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，并支持并行处理的最先进应用的研究。

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.