Molecular Modeling in the Undergraduate Curriculum: HelpingUndergraduate Students CAChe in on Molecular Modeling

本科课程中的分子建模：帮助本科生深入了解分子建模

• 批准号: 9751361
• 负责人: Jan Fleischer
• 金额: $ 1.9万
• 依托单位: Earlham College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-06-01 至 1999-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9751361&HistoricalAwards=false
• 关键词: Molecular; Modeling; Undergraduate; Curriculum; HelpingUndergraduate

The Chemistry Department has always striven to meet the needs of its chemistry students. Environmental topics have been included in both the introductory and upper levels, providing ample opportunity for the students to see how chemistry is used to identify and help solve current environmental problems. Other initiatives include creating a student affiliate chapter of the American Chemical Society, incorporating student-designed experiments into the organic chemistry sequence, introducing spectroscopic and chromatographic instrumentation methods into the introductory courses, and giving students a chance to work and learn in the Analytical Laboratory. The curriculum includes all major areas of chemistry in order to give students a well-rounded chemical background. However, the department has lacked the computers and software that would include a very important area of chemistry molecular modeling in the curriculum. This project remedies this need by providing six CAChe Worksystems running on Power Macintoshes. These workstations greatly increase the molecular modeling capabilities and allow the department to introduce students to this increasingly significant area of chemistry. The long-term development of student expertise in molecular modeling can be monitored from introductory experience with molecular modeling in early courses through ongoing use in upper-level classes. In the new experiments, students learn to (1) use a web browser to find and download chemistry software, (2) visualize molecules in three dimensions, (3) rearrange molecules by rotating and translating, (4) set up and direct chemical calculations by semi-empirical quantum mechanics and molecular dynamics methods, (5) determine optimum geometry, (6) compare and contrast computed and experimental vibrational data, and (7) predict and study reaction mechanisms. *

化学系一直致力于满足化学学生的需求。 环境主题已包括在介绍和上层，为学生提供充分的机会，看看化学是如何用来识别和帮助解决当前的环境问题。 其他举措包括创建美国化学学会的学生附属章节，将学生设计的实验纳入有机化学序列，将光谱和色谱仪器方法引入入门课程，并让学生有机会在分析实验室工作和学习。 该课程包括化学的所有主要领域，以给学生一个全面的化学背景。 然而，该部门缺乏计算机和软件，将包括化学分子建模课程中的一个非常重要的领域。 该项目通过提供六个在Power Macintosh上运行的CAChe工作系统来弥补这一需求。 这些工作站大大提高了分子建模能力，并允许该部门向学生介绍化学的这一日益重要的领域。 学生在分子建模方面的专业知识的长期发展可以从早期课程中的分子建模入门经验通过在高级课程中的持续使用来监测。 在新的实验中，学生学习（1）使用网络浏览器查找和下载化学软件，（2）三维可视化分子，（3）通过旋转和平移重排分子，（4）通过半经验量子力学和分子动力学方法建立和指导化学计算，（5）确定最佳几何形状，（6）比较和对比计算和实验振动数据，（7）反应机理的预测和研究。 *