Vertical Integration of Molecular Modeling into the Undergraduate Chemistry Laboratory

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The project will purchase computer and software equipment to develop molecular modeling curricula to meet two instructional goals: to introduce undergraduates to molecular modeling methodology, and to use molecular modeling to enhance student's understanding of molecular structure and energetics. The practice will be integrated vertically into the undergraduate chemistry laboratories, from the introductory level through senior-level. Students will investigate the structure of molecules, the effect of structural changes on the energy of molecules, and the effect of orbital electron spin density on the formation of chemical reaction products. In upper-level laboratories, modeling will be implemented on a SGI Indigo computer workstation. Students will investigate potential energy surfaces of chemical reactions, molecular dynamics of proteins, and electrostatic interactions between ligands and chelators.