Vertical Integration of Molecular Modeling into the Undergraduate Chemistry Laboratory

该项目将购买计算机和软件设备， 开发分子建模课程，以满足两个教学 目标：向本科生介绍分子模拟 方法，并使用分子建模，以提高学生的 理解分子结构和能量学。的 实践将垂直整合到本科 化学实验室，从入门级到 高级的 学生将研究 分子，结构变化对能量的影响 分子，以及轨道电子自旋密度对 形成化学反应产物。在上层 实验室，将在SGI靛蓝上进行建模 计算机工作站学生们将研究潜在的 化学反应的能量表面， 蛋白质，以及配体之间的静电相互作用， 螯合剂。

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.