The project provides equipment for a computer facility that enables modern molecular modeling, computational chemistry, and selected applications of artificial intelligence, including aspects of combinational chemistry, to be incorporated throughout the undergraduate chemistry curriculum. Advances in computer technology and software have made molecular modeling an indispensable tool for practicing chemists and have made it possible to introduce the subject into the undergraduate curriculum. Implementation of this project establishes a network of high resolution graphics workstations connected to a high speed server acting as a computational engine. The computer facility significantly enhances instruction in General Chemistry, Organic Chemistry, Biochemistry, Physical Chemistry, Advanced Inorganic Chemistry, Advanced Organic Chemistry, Instrumental Methods of Analysis, and Cell Biology. Students are learning to visualize molecules in 3D; calculate energy optimized ground state geometries; calculate and display LUMOs, HUMOs and electron density maps; perform infrared spectra analysis including animation of normal modes; discover structure-activity relationships; calculate gas phase reaction thermodynamics; refine structures using restrained molecular dynamics; and use genetic algorithms in optimal conformational searches. Wherever possible, the computational exercises concentrate on aspects of compounds that are the subject of experimental studies in the course curricula. Students participating in the active undergraduate research programs in chemistry and biology also are using these modeling tools to understand and interpret their research results.
