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）计划的奖项将协助乔治敦大学化学系获得计算机系统。该设备将在许多领域的研究中加强研究：（1）电导聚合物的电子结构和振动光谱的分子建模（2）NMR化学位移的理论研究和Conus肽中的转移张量（3）分子培养基中有组织培养基中的分子模型（3）在有组织的培养基中（4）与生物元素相互作用的相互作用（4）多氧对多氧的相互作用（5）构造（5）符号型（5）对5）构造（5）构造的相互作用（5）金属隔离络合物和（6）识别自由基的新方法是快速，现代计算机工作站的工作站网络，是满足化学部门计算需求的一种新方法。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，提供了最新的图形和可视化设施，并支持并行处理的最新应用中的研究。