This project is purchasing three Silicon Graphics Indigo workstations and molecular modeling software for use in years two, three, and four of the undergraduate program. The hardware is located in a newly remodeled computer facility and accessed using X-Windows emulator software from existing department PC and Mac clusters, and a new computer classroom. In the sophomore organic course, molecular mechanics methods are being applied to modeling the products of an enzymatic hydration and calculating key features of their 1H nmr spectra. Semi-empirical MO methods help students predict the regioselectivity of cycloaddition reactions. In the junior physical chemistry laboratory, students are being introduced to molecular dynamics methods of simulation, allowing the computation of thermodynamic properties of solutions. At the senior level, students are making an extended synthetic molecular mechanics, and MO investigation of rotational barrier in iron-cyclopentadienyl complexes. Modeling methods are also being incorporated into senior research projects.
