Molecular Modeling in the Undergraduate Chemistry Curriculum

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A chemistry student study room is being outfitted with computers and software in order to integrate molecular modeling throughout the chemistry curriculum. Students are learning techniques of and uses for modeling and computational chemistry at three class levels. Each level builds upon the previous one so that students gain both depth and breadth as they progress through the curriculum. Students at the beginning level use modeling to visualize molecular structure. Through the use of electron density models, students compare types of bonding. At the intermediate level, students in organic chemistry calculate conformational and configurational stabilities, predict reaction products and vibrational spectra, and use molecular modeling in independent projects. Students in analytical chemistry study competitive binding of EDTA to Mg and Ca2+ from heats of formation of complexes, predict electronic spectra, and use modeling to help solve "real-world" problems posed in lab practical examinations. At the advanced level, biochemistry students investigate conformational and spectral changes in proteins when ligands such as oxygen bind, and study effects of changes in competitive inhibition of enzymes when the structure of the inhibitor is altered. In physical chemistry, students correlate Huckel MO theory to spectra of polymethine dyes, study transition state structures, and add a computational component to their independent projects. Inorganic students examine the reactivity of metallocenes and the stereochemistry of metal-ligand complexes. Undergraduate research and seminar students apply techniques learned throughout the curriculum to their research and or seminar projects.