A Computational Chemistry/Molecular Modeling Laboratory

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The Department of Chemistry is combining two work stations and two computers and a variety of software for a laboratory facility to support the instructional program in computational chemistry/molecular modeling for several upper-level chemistry courses. Emphasis is on acquiring a versatile system that permits undergraduate students to carry out the sophisticated calculations and molecular manipulations that are now routine in research settings. These include realistic quantum and molecular mechanics calculations for small molecules, including simple inorganic and organic compounds and metal containing organometallic and coordination compounds, and molecular mechanics and molecular dynamics calculations for the large molecules that are central to a clear understanding of modern biochemistry/molecular biology. The graphical display of these models is a central feature of the facility and of the instructional applications being developed.