The project will incorporate modern molecular modeling and computational chemistry methods throughout the undergraduate chemistry curriculum. Implementation of this project will involve establishing a network of high resolution graphics workstations equipped with sophisticated molecular modeling software packages to emphasize visualization of the three- dimensional aspects of molecular structure of both small molecules and biologically important macromolecules, visualization of physical/ chemical properties of molecules and how they relate to structure, and an introduction to the wide range of molecular orbital theory/quantum mechanics based computational methods now available as tools in the arsenal of the modern practicing chemist. Students will use molecular modeling to generate structures, calculate energy minimized geometries exploring the stereochemical aspects of how the molecule "fills space", calculate and display LUMO's and HOMO's in 3D, explore the notion of stereoselective chemical reactivity in terms of the three-dimensional relationship of LUMO's and HOMO's to molecular structure, predict the stereochemical selectivity of a borohydride reduction and compare their results to experiment, import X-ray crystal structures of proteins and explore the motifs of substructure and the concept of macromolecular surface topology, assign the vibrational spectra of gas phase molecules and compare their results to experiment.
