Integration of Computer Modeling Throughout the Chemistry Curriculum

该项目为教授计算化学和分子建模的计算机设施提供设备。在过去的十年里，计算机技术和软件的进步使分子建模成为化学家不可或缺的工具，并使将这门学科引入本科课程成为可能。计算机设施通过将一系列活动整合到化学课程的所有主要课程中来教授学生分子建模技术。这些课程包括普通化学、有机化学、生物化学、物理化学、聚合物化学、仪器分析和计算建模。学生学习(1)分子性质与电子结构的关联，(2)分子的三维可视化，(3)搜索数据库，(4)模拟分子运动，(5)计算基态几何，(6)关联计算和观察的性质，(7)发现结构-活性关系，和(8)计算电子结构。该计算机设施配备了20台高速缓存建模系统和Power Mac 6100计算机。其他设备包括两台立体观看监视器和一台高分辨率彩色激光打印机。

This project provides equipment for a computer facility for teaching computational chemistry and molecular modeling. Advances in computer technology and software in the last decade have made molecular modeling an indispensable tool for the chemist and have made it possible to introduce the subject into the undergraduate curriculum. The computer facility teaches students molecular modeling techniques through a progression of activities integrated into all major courses of the chemistry curriculum. These courses are General Chemistry, Organic Chemistry, Biochemistry, Physical Chemistry, Polymer Chemistry, Instrumental Analysis, and Computational Modeling. Students learn to (1) correlate molecular properties with electronic structure, (2) visualize molecules in three dimensions, (3) search databases, (4) simulate molecular movements, (5) compute ground state geometries, (6) correlate computed and observed properties, (7) discover structure-activity relationships, and (8) compute electronic structures. The computer facility is equipped with 20 CAChe Modeling Systems and Power Mac 6100 computers. Additional equipment includes two stereo viewing monitors and a high-resolution color laser printer.