Steven Corcelli of the University of Notre Dame is supported by a CAREER award from the Theoretical and Computational Chemistry program to carry out research to develop computational methods for the characterization of water dynamics at DNA interfaces. While it is established that hydration is essential to the stability and function of biomolecules, its role as an active player in important biological processes, such as allosteric regulation, folding, reaction mechanisms and molecular recognition is not fully understood. Two complementary studies are being carried out in Corcelli's program to elucidate the extent to which water confined in the major and minor grooves of DNA exhibits dynamics that are different from the bulk. In the first project, Coumarin 102 is being computed in DNA at various positions within the strand. In the second project, novel infrared probes, N-nitrile-deoxyuridine and N-nitrile-deoxyguanosine expected to reveal information about water dynamics are being studied in a simulated DNA environment.
The work is having a broad impact on our understanding of water in biological systems as well as through the development by Corcelli of a special mathematical methods course aimed at Chemistry students.
