Molecular Modeling in Undergraduate Laboratories

该项目将购买三个Silicon Graphics Indigo工作站和分子建模软件，用于本科课程的第二、三、四年级。硬件位于新改建的计算机设施中，使用现有部门PC和Mac集群的X-Windows仿真软件和新的计算机教室进行访问。在大二的有机课程中，分子力学方法被应用于模拟酶促水合作用的产物，并计算其1H nmr谱的关键特征。半经验MO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中，学生将学习分子动力学模拟方法，计算溶液的热力学性质。在高级阶段，学生正在进行扩展的合成分子力学，以及铁环戊二烯配合物中旋转势垒的MO研究。建模方法也被纳入高级研究项目。

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.