Vertical Integration of Molecular Modeling into the Undergraduate Chemistry Laboratory

本计划将购买电脑及软件设备，以发展分子建模课程，以达到两个教学目标：向本科生介绍分子建模方法，并利用分子建模来提高学生对分子结构和能量学的理解。该实践将垂直整合到本科化学实验室中，从初级水平到高级水平。学生将研究分子的结构，结构变化对分子能量的影响，以及轨道电子自旋密度对化学反应产物形成的影响。在高级实验室中，建模将在SGI Indigo计算机工作站上实现。学生将研究化学反应的势能面，蛋白质的分子动力学，以及配体和螯合剂之间的静电相互作用。

The project will purchase computer and software equipment to develop molecular modeling curricula to meet two instructional goals: to introduce undergraduates to molecular modeling methodology, and to use molecular modeling to enhance student's understanding of molecular structure and energetics. The practice will be integrated vertically into the undergraduate chemistry laboratories, from the introductory level through senior-level. Students will investigate the structure of molecules, the effect of structural changes on the energy of molecules, and the effect of orbital electron spin density on the formation of chemical reaction products. In upper-level laboratories, modeling will be implemented on a SGI Indigo computer workstation. Students will investigate potential energy surfaces of chemical reactions, molecular dynamics of proteins, and electrostatic interactions between ligands and chelators.