Acquisition of a Supermini Computer for Chemical Application

购买用于化学应用的超小型计算机

• 批准号: 9522595
• 负责人: Michael Green
• 金额: $ 7.85万
• 依托单位: CUNY City College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-12-01 至 1996-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9522595&HistoricalAwards=false
• 关键词: Acquisition; Supermini; Computer; Chemical; Application

This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at CUNY-City College acquire a Digital Equipment Corporation Supermini Computer. This equipment will enhance research in a number of areas including the following: 1. compute properties of molecules on a variety of non-biological surfaces, 2. molecular modeling using Gaussian 92 or its updated versions to interpret SERS Surface Enhanced Raman Spectroscopy data, 3. semi-empirical theoretical approaches to interpreting spectroscopic data on small molecules interacting with proteins, 4. Monte Carlo simulations on water in pores, with biological and non-biological applications, 5. molecular mechanics and numerical electric field calculations to understand the behavior of small molecules in a binding site, and 6. detailed quantum mechanical electronic structure calculations to interpret data on small metal clusters. A workstation 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 developmental environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities and supports research in state-of-the-art applications of parallel processing. f8 Û-ª þ + Ûª? ÑOh ª' +'ª?0 Ý + ] $ H l + ¢ ? D h + ++++++++++++++++++++++++++++++++ R:\WWUSER\TEMPLATE\NORMAL.DOT

化学研究仪器和设施项目的这一奖项将帮助纽约市立大学化学系获得一台数字设备公司的超小型计算机。 该设备将加强包括以下领域在内的一些领域的研究：1。计算各种非生物表面上分子的性质，2.使用高斯92或其更新版本的分子建模来解释Sers表面增强拉曼光谱数据，3.半经验的理论方法来解释与蛋白质相互作用的小分子的光谱数据，4.蒙特卡洛模拟孔隙中的水，生物和非生物应用，5。分子力学和数值电场计算，以了解小分子在结合位点中的行为，以及6.详细的量子力学电子结构计算来解释小金属簇的数据。 快速、现代化的计算机工作站是满足化学系计算需求的新途径。 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，并支持并行处理的最先进应用的研究。 f8-？+ 什么？ 你好0 Ý + ] $ H L + ¢ ? D H + ++++++++++++++++++++++++++++++++ R:\WWUSER\TEMPLATE\NORMAL.DOT