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择应用，包括组合化学的各个方面，融入整个本科化学课程。计算机技术和软件的进步使分子建模成为执业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。该项目的实施建立了一个高分辨率图形工作站网络，该网络连接到作为计算引擎的高速服务器。计算机设施大大提高了普通化学、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。学生们正在学习如何将分子以3D的形式可视化；计算能量优化基态几何；计算和显示lumo、humo和电子密度图；执行红外光谱分析，包括正常模式的动画；发现构效关系；计算气相反应热力学；利用受限分子动力学改进结构；在最优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各个方面，这些方面是课程课程中实验研究的主题。参与化学和生物学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.