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The radiation-induced damages in bio-molecules are ubiquitous processes inradiotherapy, radio-biology and critical to space-projects. In this study wepresent a precise quantification of the fragmentation mechanisms ofdeoxyribonucleic acid (DNA) and the molecules surrounding DNA such as oxygenand water under non-equilibrium conditions using the first-principlecalculations based on density functional theory (DFT). Our results reveal thestructural stability of DNA-bases and backbone that withstand up to a combinedthreshold of charge and hydrogen abstraction owing to simultaneous direct andindirect ionization processes. We show the hydrogen contents of the moleculessignificantly control the stability in the presence of radiation. This studyprovides comprehensive information on the impact of the direct and indirectinduced bond dissociations and DNA damage, and introduces a systematicmethodology in fine-tuning of the input parameters necessary for thelarge-scale Monte Carlo simulations of radio-biological responses andmitigation of detrimental effects of ionizing radiation.

Towards the Ionizing Radiation Induced Bond Dissociation Mechanism in  Oxygen, Water, Guanine and DNA Fragmentation: A Density Functional Theory  Simulation