Molecular Modeling Throughout the Chemistry Curriculum

分子建模已经从狭隘的研究兴趣演变为对实验室化学家有用的广泛工具。在工业环境中，它的使用已经变得司空见惯，比如制药业，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在整个职业生涯中都会使用的工具，大学必须让他们为未来的事情做好准备。该项目通过建立分子建模实验室，将计算机建模纳入其课程。该大学收集、开发、引进和传播实验，展示计算化学在各种复杂程度上的能力。一年级学生使用这种技术来演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确定艾滋病治疗中的靶酶--HIV蛋白酶抑制剂的相互作用能。在物理化学中，学生通过将分子模拟与红外和拉曼光谱相结合来演示振动光谱中的互斥原理。最后，学生在高年级时将他们的经验应用到研究问题上。

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.