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.
This NSF-MRI award supported undergraduate research and teaching opportunities in computational chemistry for students and faculty at the University of Richmond (UR); and also allowed full participation from regional and non-regional cyber-enabled computational chemistry groups from Hampton University, Loras College and Randolph Macon College. We used the funds to purchase a computational chemistry cluster that is housed in the UR’s climate controlled data center and system administrative services were provided by the UR Department of Information Services. Our objective in establishing this High Performance Computer Cluster was to help our undergraduate research programs to flourish and to cyber-enable further collaboration among members of our groups. The research projects accomplished as part of this award utilized the tools of computational chemistry to solve significant problems in materials, organic, physical and biological chemistry. The work accomplished has furthered our understanding of molecular behavior including but not limited to protein folding, enzyme reactivity, diradical behavior and the relationship between molecules and solids. The creativity and diversity of the research projects were significant and they have proven to be highly suitable for meaningful undergraduate participation. More than 20 publications resulted in peer reviewed journals and our students presented their work at a significant number of scientific meetings. A significant number of undergraduate and high school students, including those from groups underrepresented in chemistry, had the opportunity to work side-by-side with faculty on meaningful research projects in highly mentored research environments. Faculty passionately sought to increase the diversity of the chemistry community and many of us attracted underrepresented minority students to our laboratories in significant number. For instance, currently four of our groups are comprised of at least 30% African-American or Hispanic-American students; and women work with us in disproportionate number. Many undergraduates became involved as early as their first summer and did research for multiple years. Our students received, and benefited from, intensive training in computational chemistry. This allowed them to develop skill sets that will serve them well in their post-baccalaureate scientific careers. The cyber-enabled, shared-resource nature of our projects enabled or enhanced interactions and collaborations between the faculty involved. These are the sorts of interactions not typically available in undergraduate institutions and this created a community of scientists even more able to mentor students in scientific work, career advancement and publishable research.
