Development of Computational Chemistry and Computer GraphicsLaboratory Experiments and Manuals

[9452586] Shields这个项目的目的是为Lake Forest学院的化学课程带来高速计算和图形能力。已获得硅图形IRIS INDIGO工作站，用于物理化学，生物化学和学生研究项目。此外，该工作站还被用于自然科学100课程，这是一门新的必修核心课程，适用于所有未参加常规自然科学课程的新生。在物理化学课程中，工作站与Macintosh计算机联网，这样整个班级都可以在工作站上进行量子力学计算，同时在Macintosh平台上准备输入和分析输出。在生物化学课程中，该工作站被用于研究布鲁克海文蛋白质数据库提供的晶体结构，并用于分子动力学模拟。学生在计算化学和x射线晶体学方面的研究项目随着工作站的获得而大大加强。工作站的图形功能正在自然科学课程中用于说明生化系统中的分子相互作用，特别强调酶与底物以及DNA结合蛋白与DNA的相互作用。本提案的主要目标是编写两本实验室手册。第一门课将包含有意义的量子化学练习，而第二门课将是一门以加强对生物化学的理解为中心的图形课程。

9452586 Shields The aim of this project is to bring high-speed computing and graphics capabilities to the chemistry curriculum at Lake Forest College. A Silicon Graphics IRIS INDIGO workstation has been acquired for use in Physical Chemistry, Biochemistry and student research projects. In addition, the workstation is being used in Natural Science 100, a new required core course for all entering students not enrolled in a regular natural science course. In the physical chemistry curriculum, the workstation is networked to Macintosh computers, so that an entire class can perform quantum-mechanical calculations on the workstation while preparing input and analyzing output on the Macintosh platforms. In the biochemistry curriculum, the workstation is being used to study the crystal structures available from the Brookhaven Protein Data Bank, and for molecular dynamics simulations. Student research projects in computational chemistry and X-ray crystallography are greatly enhanced with the acquisition of the workstation. The graphics capabilities of the workstation are being used in the Natural Science course to illustrate molecular interactions in biochemical systems, with particular emphasis on the interactions of enzymes with substrates and DNA-binding proteins with DNA. A primary goal of this proposal is the development of two laboratory manuals. The first will contain meaningful exercises in quantum chemistry, while the second will be a graphics course centered on enhancing the understanding of biochemistry.