Computational Chemistry in the Undergraduate Curriculum

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This project is introducing computations into organic, physical, and biochemistry courses for chemistry majors to train students to visualize and understand molecular structure, learn how to write programs for data analysis, and appreciate the dynamic nature of molecules and their relationship to chemical reactivity. Students are applying molecular mechanics and semi- empirical molecular orbital methods to organic and small biological molecules, solving physical chemistry problems through computer programming, and observing the molecular dynamics of proteins. Specifically, organic chemistry students are studying the conformational equilibria of substituted cyclohexanes, nucleophilic addition to alpha, beta unsaturated carbonyls, and electrophilic aromatic substitution reactions. Physical chemistry students are solving a particle-in-a-box problem, examining the kinetics of chain and oscillating reactions, and predicting the infrared spectrum of acetic acid. Biochemistry students are examining the allosteric transition of hemoglobin and the induced fit mechanism of carboxypeptidase A, and comparing nucleic acid structures. Advanced courses are being developed to address several aspects of computational chemistry, such as molecular modeling and dynamics of proteins. Four advanced graphics workstations provide hands-on experience for students with computers and programs actually used in major research laboratories. The program greatly reduces the gap between undergraduate education and what is actually done in academic and industrial laboratories.