Integration of Molecular Modeling, Computational Chemistry and Artificial Intelligence Throughout the Undergraduate Science Curriculum

该项目为计算机设施提供设备，使现代分子建模，计算化学和人工智能的选定应用，包括组合化学的各个方面，在整个本科化学课程中纳入。计算机技术和软件的进步使分子模拟成为实践化学家不可或缺的工具，并使其有可能引入本科课程。 这个项目的实施建立了一个高分辨率的图形工作站连接到一个高速服务器作为一个计算引擎的网络。计算机设施显着提高普通化学，有机化学，生物化学，物理化学，高级无机化学，高级有机化学，仪器分析方法和细胞生物学的教学。学生们正在学习在3D可视化分子;计算能量优化的基态几何形状;计算和显示LUMO，HUMO和电子密度图;进行红外光谱分析，包括正常模式的动画;发现结构-活性关系;计算气相反应热力学;使用约束分子动力学优化结构;并在最佳构象搜索中使用遗传算法。只要有可能，计算练习集中在化合物的方面，这是课程课程中实验研究的主题。参与化学和生物学活跃的本科研究项目的学生也在使用这些建模工具来理解和解释他们的研究结果。

The project provides equipment for a computer facility that enables modern molecular modeling, computational chemistry, and selected applications of artificial intelligence, including aspects of combinational chemistry, to be incorporated throughout the undergraduate chemistry curriculum. Advances in computer technology and software have made molecular modeling an indispensable tool for practicing chemists and have made it possible to introduce the subject into the undergraduate curriculum. Implementation of this project establishes a network of high resolution graphics workstations connected to a high speed server acting as a computational engine. The computer facility significantly enhances instruction in General Chemistry, Organic Chemistry, Biochemistry, Physical Chemistry, Advanced Inorganic Chemistry, Advanced Organic Chemistry, Instrumental Methods of Analysis, and Cell Biology. Students are learning to visualize molecules in 3D; calculate energy optimized ground state geometries; calculate and display LUMOs, HUMOs and electron density maps; perform infrared spectra analysis including animation of normal modes; discover structure-activity relationships; calculate gas phase reaction thermodynamics; refine structures using restrained molecular dynamics; and use genetic algorithms in optimal conformational searches. Wherever possible, the computational exercises concentrate on aspects of compounds that are the subject of experimental studies in the course curricula. Students participating in the active undergraduate research programs in chemistry and biology also are using these modeling tools to understand and interpret their research results.