论文标题
迈向氧，水，鸟嘌呤和DNA碎片的电离辐射诱导的键解离机制：密度功能理论模拟
Towards the Ionizing Radiation Induced Bond Dissociation Mechanism in Oxygen, Water, Guanine and DNA Fragmentation: A Density Functional Theory Simulation
论文作者
论文摘要
辐射引起的生物分子的损害是放射疗法，无线电生物学的无处不在的过程，对太空项目至关重要。在这项研究中，我们介绍了使用基于密度功能理论（DFT）的第一原质计算，对脱氧核糖核酸（DNA）（DNA）（DNA）（DNA）（DNA）的碎片机制（DNA）和围绕DNA的分子进行了精确定量。我们的结果揭示了由于同时直接和间接电离过程，DNA-base和主链的结构稳定性最高为电荷阈值和抽象的组合阈值。我们显示了分子的氢含量在辐射存在下显着控制稳定性。这项研究提供了有关直接和间接诱导的键解离和DNA损伤影响的全面信息，并在微调大规模的蒙特卡洛模拟了无线电生物学响应和缓解电离辐射的有害效应的大规模蒙特卡洛模拟所必需的输入参数时引入了系统的方法。
The radiation-induced damages in bio-molecules are ubiquitous processes in radiotherapy, 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 simultaneous 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 in fine-tuning of the input parameters necessary for the large-scale Monte Carlo simulations of radio-biological responses and mitigation of detrimental effects of ionizing radiation.
