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

化学系一直致力于满足化学专业学生的需求。环境主题已包括在入门和较高级别，为学生提供了充分的机会来了解如何使用化学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分会，将学生设计的实验纳入有机化学序列，在入门课程中引入光谱和色谱仪器方法，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，以使学生有一个全面的化学背景。然而，该系缺乏将化学分子建模这一非常重要的领域纳入课程的计算机和软件。该项目提供了六个运行在Power Macintoshes上的缓存工作系统，从而弥补了这一需求。这些工作站极大地提高了分子建模能力，并允许系向学生介绍这一日益重要的化学领域。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分子建模的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，学生将学习(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)通过旋转和平移重新排列分子，(4)用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，以及(7)预测和研究反应机理。*

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. *