A Computational Chemistry/Molecular Modeling Laboratory

计算化学/分子建模实验室

• 批准号: 9252169
• 负责人: Luther Erickson
• 金额: $ 2.98万
• 依托单位: Grinnell College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-09-01 至 1995-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9252169&HistoricalAwards=false
• 关键词: Computational; Chemistry; Molecular; Modeling; Laboratory

The Department of Chemistry is combining two work stations and two computers and a variety of software for a laboratory facility to support the instructional program in computational chemistry/molecular modeling for several upper-level chemistry courses. Emphasis is on acquiring a versatile system that permits undergraduate students to carry out the sophisticated calculations and molecular manipulations that are now routine in research settings. These include realistic quantum and molecular mechanics calculations for small molecules, including simple inorganic and organic compounds and metal containing organometallic and coordination compounds, and molecular mechanics and molecular dynamics calculations for the large molecules that are central to a clear understanding of modern biochemistry/molecular biology. The graphical display of these models is a central feature of the facility and of the instructional applications being developed.

化学系正在将两个工作站和两台计算机以及实验室设施的各种软件结合起来，以支持几个高级化学课程的计算化学/分子建模教学计划。 重点是获得一个多功能系统，使本科生能够进行复杂的计算和分子操作，这些在研究环境中已成为常规。 其中包括小分子的真实量子和分子力学计算，包括简单的无机和有机化合物以及含有有机金属和配位化合物的金属，以及大分子的分子力学和分子动力学计算，这对于清楚地理解现代生物化学/分子生物学至关重要。 这些模型的图形显示是该设施和正在开发的教学应用程序的核心特征。