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Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams

机译：高能质子束对DNA和RNA电离的量子力学预测

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摘要

Among the numerous constituents of eukaryotic cells, the DNA macromolecule is considered as the most important critical target for radiation-induced damages. However, up to now ion-induced collisions on DNA components remain scarcely approached and theoretical support is still lacking for describing the main ionizing processes. In this context, we here report a theoretical description of the proton-induced ionization of the DNA and RNA bases as well as the sugarphosphate backbone. Two different quantum-mechanical models are proposed: the first one based on a continuum distorted waveeikonal initial state treatment and the second perturbative one developed within the first Born approximation with correct boundary conditions (CB1). Besides, the molecular structure information of the biological targets studied here was determined by ab initio calculations with the Gaussian 09 software at the restricted HartreeFock level of theory with geometry optimization. Doubly, singly differential and total ionization cross sections also provided by the two models were compared for a large range of incident and ejection energies and a very good agreement was observed for all the configurations investigated. Finally, in comparison with the rare experiment, we have noted a large underestimation of the total ionization cross sections of uracil impacted by 80 keV protons, whereas a very good agreement was shown with the recently reported ionization cross sections for protons on adenine, at both the differential and the total scale.
机译：在真核细胞的众多成分中，DNA大分子被认为是辐射诱导的损伤的最重要的关键靶标。然而，到目前为止，仍几乎没有解决离子诱导的与DNA组分碰撞的问题，并且仍然缺乏用于描述主要电离过程的理论支持。在此背景下，我们在此报告了质子诱导的DNA和RNA碱基以及糖磷酸骨架的离子化的理论描述。提出了两个不同的量子力学模型：第一个基于连续扭曲的波形本征初始状态处理，第二个扰动模型是在第一个Born近似中以正确的边界条件（CB1）开发的。此外，在受限的HartreeFock理论水平和几何优化的情况下，通过使用Gaussian 09软件从头计算来确定此处研究的生物靶标的分子结构信息。双重地，比较了两个模型还提供的大范围的入射和喷射能量的单微分和总电离截面，对于所有研究的构型都观察到了很好的一致性。最后，与罕见的实验相比，我们注意到被80 keV质子影响的尿嘧啶的总电离截面被大大低估了，而与最近报道的腺嘌呤质子的电离截面在两个方面都显示出很好的一致性差异和总规模。

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