Sevilla and Kumar publish a theoretical study of DNA

Distinguished Professor and CBR member Michael Sevilla, of the Department of Chemistry, and Research Associate Anil Kumar recently published a description of Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks in the Journal of Physical Chemistry B (Volume 115, Pages 4990-5000). This study aims to understand how “holes” (regions that lack an electron) behave in a DNA molecule. The well-known structure of DNA contains pairs of bases (adenine, guanine, cytosine, and thymine) forming the rungs in a ladder that twists around itself to form a double helix. Sevilla and Kumar are particularly concerned about how holes move through repeated (stacks of) adjacent adenine and guanine bases. They use computer simulation based on a mathematical technique called density functional theory. Their calculations make specific predictions about what should be recorded during infrared spectroscopy measurements of DNA. The final line of their paper states “We look forward to experiments that will test this prediction”.

The research is motivated by Sevilla's overall goal of understanding how radiation interacts with tissue, and may have implications for understanding how radiation damages DNA and thereby leads to cancer. The research is supported by a grant from the National Institutes of Health.