Acquisition of Computers and Software for Molecular Modeling

购置分子建模计算机和软件

• 批准号: 9601976
• 负责人: Miklos Kertesz
• 金额: $ 10万
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-09-01 至 1999-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9601976&HistoricalAwards=false
• 关键词: Acquisition; Computers; Software; Molecular; Modeling

This award from the Academic Research Infrastructure (ARI) Program will assist the Department of Chemistry at Georgetown University acquire a computer system. This equipment will enhance research in a number of areas including the following: (1) molecular modeling of the electronic structure and vibrational spectra of conducting polymers (2) theoretical studies of NMR chemical shifts and shift tensors in Conus peptides (3) molecular modeling in organized media (4) modeling interactions of polyoxometalates with biomolecules (5) stereoselectivity in the formation of chiral transition metal-enolate complexes, and (6) new approach to identification of free radicals 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.

学术研究基础设施（ARI）计划的这一奖项将 协助乔治敦大学化学系获得 计算机系统.该设备将加强一些领域的研究， 包括以下几个方面：（1）电子的分子模拟 导电高分子的结构和振动光谱（2）理论 芋螺多肽的NMR化学位移和位移张量研究（3） 有组织介质中的分子模拟（4）模拟 聚氧乙烯酸酯与生物分子（5）立体选择性 形成手性过渡金属-烯醇化物络合物，和（6）新的 自由基识别方法 一个由快速的现代计算机工作站组成的工作站网络是一种新的方式 以满足化学系的计算需求。这样一台计算机 网络也是新理论的发展环境。 代码和算法，提供最先进的图形和可视化 设施，并支持在国家的最先进的应用研究 并行处理