Quantum-mechanical structure prediction
The idea to use quantum chemistry methods to study damaged DNA fragments was originally suggested to me by Suse Broyde. We continue to study these species, with current work focused on the inclusion of solvent effects and establishing strong connections with experimental data.
(1) T.A. Isgro, N. Mathew** and R.Q. Topper, Structural characterization of N-acetyl-2-aminofluorene adducts to guanine and deoxyguanosine via a molecular mechanics, semi-empirical and density-functional theory cascade method,Journal of Molecular Structure (THEOCHEM)710, pp.31-43 (2004).
(2) R.Q. Topper, K. Chung*, C. Boelke*, D. Louie*, J.S. Kang*, R. Hannan*, T. Kiang* and L.H. Chan*, Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene, Theoretical Chemistry Accounts 109/4, 233(2003).
* = undergraduate student coauthor
**=high school student coauthor