Purchase of Computer Graphics Workstations and Fast Server for Chemistry Research

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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.