Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals

Details Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals

2011-12-12

arxiv.org/abs/1112.2731v1

J. Phys. Chem. A 115, 11045 (2011)

Physics

Biological Physics

6 pages and 8 figures. movies and simulations are available at: http://qmsimulator.wordpress.com/

Scientific paper

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.

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