MRI-R2: Acquisition of a Computer Cluster for Undergraduate Research and Teaching in Computational Chemistry

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This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).With this award from the Major Research and Instrumentation (MRI) program, Carol A. Parish and her colleagues Erin E. Dahlke, Kelling Donald and Eugene Y. Wu will acquire a computer system to expand and support undergraduate research and teaching opportunities in computational chemistry for students and faculty at the University of Richmond (UR), Hampton University, Loras College and Randolph Macon College. It will support research in a number of areas including the study of structural preferences across phases, probing DNA polymerase dynamics, investigation of the metabolism of flavanoids by cytochrome P450, investigation of motor proteins and HIV inhibition, prediction of products in gas phase ion-molecule reactions and infrared spectra, study of quantum tunneling effects on the nitrogen inversion in aziridines, singlet studies of the formation of diradical intermediates in Bergman-like cyclizations, investigation of the nonlinear optical properties of nanostructured organic semiconductors, and, modeling dehydrogenase catalysis.Chemists and biochemists employ computer systems and clusters of computers to investigate reactions and properties using theoretical models and programs. These calculations, often used along with experimental data, allow them to model and better understand many types of complex chemical and biological phenomena. Calculations are also used to predict results and guide experiments. This resource will be used in research and in course work by students and faculty at four undergraduate institutions training them in computational chemistry methodology with an well designed computer system.