The 2006 SGI Award for Computational Science and Visualization has been awarded to Christopher Harrison of the Department of Chemistry and Biochemistry. The award is sponsored by SGI and recognizes outstanding contributions by Notre Dame graduate students in the areas of computational sciences and visualization. These contributions may include applications of high performance computing and/or visualization technology, or the development of algorithms, codes, software environments or other tools for better using high performance computing. Awards are presented to graduate students in the Colleges of Science, Engineering and Arts and Letters.
Chris is a fourth-year graduate student in the Wiest research group. One of his current research projects involves mechanistic investigations of the (6-4) photolyase enzyme which uses a photo-induced electron-transfer catalyzed mechanism to repair (6-4) photoproduct DNA damage. Ultraviolet irradiation of DNA induces the formation of carcinogenic (6-4) photolesions. This DNA damage is repaired in vivo by (6-4) photolyase which uses a unique, light induced electron-transfer catalyzed mechanism to repair the (6-4) photolesions. Using hybrid DFT methods, Chris developed for the first time a comprehensive view of the different mechanistic pathways and proposed a novel mechanism that explains the experimental observations. He then developed a model of the currently unknown enzyme-substrate complex, which was refined using molecular dynamics simulations. Combination of the classical with the quantum calculations of model compounds explained the role of the different active site residues in the catalytic mechanism.