Molecular Modeling Throughout the Chemistry Curriculum

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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.