Development of Undergraduate Curriculum Through Computer Based Molecular Modeling

化学和物理系正在通过建立一个基于计算机的分子模拟实验室计划来提高本科化学课程的质量。为利用所获得的硬件和软件而开发的实验室为学生提供化学原理的图形表示。这种亲身实践的方法让学生更好地感受到到目前为止只在学生脑海中形象化的概念。化学入门课程的学生进行实验，研究化学键、分子振动、温室效应、分子几何优化以及生化大分子(蛋白质和核酸)结构可视化。有机化学专业的学生进行实验，将能量和反应性与几何联系起来。物理化学专业的学生进行实验，发展不同层次的理论，并将物理性质与电子电荷分布或几何变化联系起来。生物化学课程的学生对分子系统进行几何计算和操作，以预测生物活性。进行高级研究项目的学生应用分子建模原理来研究特定的研究问题。这个项目充分体现了分子建模方法论可以成功地融入到所有水平的本科课程中。

The Department of Chemistry and Physics is improving the quality of the undergraduate chemistry curriculum through the establishment of a computer-based molecular modeling laboratory program. Laboratories developed to utilize the acquired hardware and software give students graphical representations of chemical principles. This hands-on approach gives students a better feel for concepts that have heretofore been visualized only in the minds of students. Students in the introductory chemistry courses conduct experiments to examine chemical bonding, molecular vibrations, the greenhouse effect, molecular geometry optimization, and biochemical macromolecular (protein and nucleic acids) structure visualization. Organic chemistry students conduct experiments to relate energy and reactivity to geometry. Physical chemistry students perform experiments developing various levels of theory and relate physical properties to electronic charge distribution or changes in geometry. Students in the biochemistry class perform geometrical calculations and manipulations on molecular systems to predict biological activity. Students conducting senior research projects apply molecular modeling principles to examine specific research problems. This program exemplifies the full extent to which molecular modeling methodology can be successfully incorporated into undergraduate programs at all levels.