NSF Award
9351489
The rapidly expanding field of computational chemistry is being introduced across the four year curriculum in the chemistry department. Molecular modeling is being presented through a series of studies performed in the laboratory setting and is being related directly to results obtained from laboratory experiments. The project focusses on four courses taken by virtually all of the chemistry and biochemistry majors: general, organic, biochemistry, and physical chemistry. Through hands-on experience in a laboratory environment, students are developing a progressively more sophisticated understanding of the power (and limitations) of molecular modeling in explaining observable chemical and physical properties of molecules. Calculations are being performed with a state of the art computational software package, the CAChe System, run on a powerful and user-friendly microcomputer, Apple's Centris 650 8MB. In addition, the department's current access to a Cray YMP-8 supercomputer is being enhanced through a Silicon Graphics workstation so that it is being used for instruction in high level quantum mechanical calculations. Concepts previously conveyed only verbally now are being presented through sophisticated interactive graphical displays; displays which not only permit, but actually encourage, the manipulation of 3-dimensional structures in real-time. Further benefits include the availability of the microcomputers for data acquisition, calculations, and the production of publication-quality reports.
