We employ a large scale molecular simulation based on bond-order ReaxFF to simulate the chemical reaction and study the damage to a large fragment of DNA-molecule in the solution by ionizing radiation. We illustrate that the randomly distributed clusters of diatomic OH-radicals that are primary products of megavoltage ionizing radiation in water-based systems are the main source of hydrogen-abstraction as well as formation of carbonyl- and hydroxyl-groups in the sugar-moiety that create holes in the sugar-rings. These holes grow up slowly between DNA-bases and DNA-backbone and the damage collectively propagate to DNA single and double strand break.
@article{arxiv.1112.2731,
title = {Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals},
author = {Ramin M. Abolfath and A. C. T. van Duin and Thomas Brabec},
journal= {arXiv preprint arXiv:1112.2731},
year = {2016}
}
Comments
6 pages and 8 figures. movies and simulations are available at: http://qmsimulator.wordpress.com/