LIBRARY-BASED ELECTRONIC STRUCTURE CALCULATION SYSTEM

基于库的电子结构计算系统

• 批准号: 6011732
• 负责人: STEVEN Sidney SMITH
• 金额: $ 14.86万
• 依托单位: BECKMAN RESEARCH INSTITUTE/CITY OF HOPE
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-02-01 至 2003-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6011732
• 关键词: LIBRARY; BASED; ELECTRONIC; STRUCTURE; CALCULATION

It is increasingly clear that the modern implementations of electronic structure calculation are becoming essential components of the research and educational environment. These technologies which were once only in the hands of software developers and expert users are rapidly moving into the classroom and laboratory environment where they can contribute not only to teaching but also to experimental design and the interpretation of data. Our experience in implementing this approach at the City of Hope has convinced us, and many of our colleagues, that a broad-based system with distributed access through the library and other locations will provide a significant information resource of general value to the City of Hope. We propose to demonstrate a replicable system for electronic structure calculation at the City of Hope that will contribute an information resource in teaching and research guided by the City of Hope?s IAIMS (CRIIS: Clinical and Research Integrated Information Systems) implementation process. Among the aims of the project are to: 1) Demonstrate a replicable implementation of electronic structure calculation software (Spartan 5.0, Gaussian 98, and Jaguar 3.5), NMR structure analysis software (FELIX97, and Insight II) and molecular modeling software (Cerius2). 2) Demonstrate a replicable system for open access to this software through the City of Hope research library and other distant sites on the City of Hope Campus. 3) Demonstrate a replicable system for training and consultation on the use of the software.

越来越明显的是，电子的现代实现 结构计算已成为研究的重要组成部分， 教育环境。这些技术曾经只掌握 软件开发人员和专家用户正在迅速进入课堂 和实验室环境，他们不仅可以为教学做出贡献 也用于实验设计和数据解释。我们的经验 在希望之城实施这种方法已经说服了我们，许多 我们的同事，该系统通过 图书馆和其他位置将提供重要的信息资源 希望之城的一般价值。 我们建议展示电子结构的可复制系统 希望城市的计算将贡献信息资源 在希望之城指导的教学和研究中（CRII：临床 和研究综合信息系统）实施过程。在 该项目的目的是：1）证明可复制的实施 电子结构计算软件（Spartan 5.0，高斯98和 Jaguar 3.5），NMR结构分析软件（Felix97和Insight II）和 分子建模软件（CERIUS2）。 2）展示一个可复制的系统 通过希望城市图书馆和 希望校园的其他遥远地点。 3）演示可复制的 有关软件使用的培训和咨询系统。