Molecular Modeling Throughout the Chemistry Curriculum

分子建模已经从一个狭窄的研究兴趣发展成为一个广泛的工具，对实验室化学家有用。它在工业环境中的使用已经成为常规，例如制药工业，在传统的实验室研究之前对系统进行建模可以节省数千美元的研发成本。计算机建模是许多学生将在整个职业生涯中使用的工具，大学必须让他们为未来做好准备。本项目通过建立分子建模实验室，将计算机建模整合到课程中。这所大学收集、发展、介绍和传播实验，展示计算化学在不同复杂程度上的能力。新生用这种技术来展示分子的结构和光谱特征。在有机化学中，学生通过计算电荷密度来预测反应性。生物化学专业的学生测定HIV蛋白酶抑制剂的相互作用能，HIV蛋白酶是艾滋病治疗中的一种靶酶。在物理化学中，学生将分子模拟与红外光谱和拉曼光谱相结合，演示振动光谱中的互斥原理。最后，学生们将他们的经验应用到高年级的研究问题中。

Molecular modeling has evolved from a narrow research interest to a broad-based tool useful to the bench chemist. Its use has become routine in industrial settings, such as the pharmaceutical industry, where modeling a system prior to conventional laboratory studies can save thousands of dollars in research and development costs. Computer modeling is a tool that many students will use throughout their professional careers, and colleges must prepare them for what lies ahead. This project integrates computer modeling into its curriculum through the establishment of a Molecular Modeling Laboratory. The university collects, develops, introduces, and disseminates experiments demonstrating the capabilities of computational chemistry at various levels of sophistication. Freshmen use this technique to demonstrate structural and spectral features of molecules. In organic chemistry, students predict reactivity by calculating charge densities. Biochemistry students determine interaction energies for inhibitors of HIV protease, a target enzyme in AIDS therapy. In physical chemistry, students demonstrate the principle of mutual exclusion in vibrational spectroscopy by combining molecular modeling with IR and Raman spectroscopy. Finally, students apply their experiences to research problems in their senior years.