Publication Date
12-1-2022
Document Type
Article
Publication Title
Scientific Reports
Volume
12
Issue
1
DOI
10.1038/s41598-022-23727-3
Abstract
The radiation-induced damages in bio-molecules are ubiquitous processes in radiotherapy and radio-biology, and critical to space projects. In this study, we present a precise quantification of the fragmentation mechanisms of deoxyribonucleic acid (DNA) and the molecules surrounding DNA such as oxygen and water under non-equilibrium conditions using the first-principle calculations based on density functional theory (DFT). Our results reveal the structural stability of DNA bases and backbone that withstand up to a combined threshold of charge and hydrogen abstraction owing to simultaneously direct and indirect ionization processes. We show the hydrogen contents of the molecules significantly control the stability in the presence of radiation. This study provides comprehensive information on the impact of the direct and indirect induced bond dissociations and DNA damage and introduces a systematic methodology for fine-tuning the input parameters necessary for the large-scale Monte Carlo simulations of radio-biological responses and mitigation of detrimental effects of ionizing radiation.
Funding Number
ACI-1548562
Funding Sponsor
National Science Foundation
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Department
Chemical and Materials Engineering
Recommended Citation
Santosh Kc and Ramin Abolfath. "Towards the ionizing radiation induced bond dissociation mechanism in oxygen, water, guanine and DNA fragmentation: a density functional theory simulation" Scientific Reports (2022). https://doi.org/10.1038/s41598-022-23727-3
