Molecular Modeling in Undergraduate Laboratories

本科实验室的分子建模

• 批准号: 9551313
• 负责人: Raymond Fort
• 金额: $ 2.92万
• 依托单位: University of Maine
• 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: 1995-09-15 至 1997-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9551313&HistoricalAwards=false
• 关键词: Molecular; Modeling; Undergraduate; Laboratories

This project is purchasing three Silicon Graphics Indigo workstations and molecular modeling software for use in years two, three, and four of the undergraduate program. The hardware is located in a newly remodeled computer facility and accessed using X-Windows emulator software from existing department PC and Mac clusters, and a new computer classroom. In the sophomore organic course, molecular mechanics methods are being applied to modeling the products of an enzymatic hydration and calculating key features of their 1H nmr spectra. Semi-empirical MO methods help students predict the regioselectivity of cycloaddition reactions. In the junior physical chemistry laboratory, students are being introduced to molecular dynamics methods of simulation, allowing the computation of thermodynamic properties of solutions. At the senior level, students are making an extended synthetic molecular mechanics, and MO investigation of rotational barrier in iron-cyclopentadienyl complexes. Modeling methods are also being incorporated into senior research projects.

该项目将购买三台Silicon Graphics靛蓝工作站和分子建模软件，用于本科课程的第二年、第三年和第四年。 硬件位于一个新改造的计算机设施，并使用X-Windows模拟器软件从现有的部门PC和Mac集群，以及一个新的计算机教室访问。 在大二的有机课程中，分子力学方法被应用于模拟酶水化产物，并计算其1H核磁共振谱的关键特征。 半经验分子轨道方法帮助学生预测环加成反应的区域选择性。 在初级物理化学实验室，学生们正在介绍分子动力学模拟方法，允许溶液的热力学性质的计算。 在高年级阶段，学生们正在进行一个扩展的合成分子力学，以及铁-铁络合物中转动势垒的分子轨道研究。 建模方法也被纳入高级研究项目。