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Electron elastic scattering from biomolecular target: 1,3-dihydroxytetrahydrofuran, deoxyribose, THFA monophosphate and deoxyribose monophosphate
International Journal of Mass Spectrometry ( IF 1.6 ) Pub Date : 2023-02-06 , DOI: 10.1016/j.ijms.2023.117022
B. Si Tayeb , S. Mokrani , H. Aouchiche , C. Champion

We numerically calculated doubly differential and integrated cross sections for electron elastic scattering on molecules composing the deoxyribonucleic acid (DNA), namely, the sugar 2-deoxyribose (C5H10O4) and its analogue 1,3-dihydroxytetrahydrofuran (C4H8O3) as well as molecules containing the phosphate group such as deoxyribose monophosphate (C5H11O7P) and THFA monophosphate (C5H11O5P). The model of independent atoms (IAM), taking into account the different potentials at short and long ranges as well as the effects of multiple-scattering terms, is here used. Then doubly differential cross sections are calculated for various impact energies (50, 80, 100, 300, 500, 800 and 1000 eV) and the integrated ones for energy ranging from 20 eV to 100 keV. The obtained results are compared and discussed with the available data for molecules similar to deoxyribose such as THF and THFA. Good agreements are generally found particularly in shape, while small discrepancies are observed in terms of amplitude that may be explained by the effect of the potentials used in the current approach.



中文翻译:

来自生物分子靶标的电子弹性散射:1,3-二羟基四氢呋喃、脱氧核糖、THFA 单磷酸和脱氧核糖单磷酸

我们数值计算了组成脱氧核糖核酸 (DNA) 分子的电子弹性散射的双微分和积分截面,即糖 2-脱氧核糖 (C5个H104个)及其类似物 1,3-二羟基四氢呋喃 (C4个H8个3个)以及含有磷酸基团的分子,例如脱氧核糖单磷酸(C5个H117P) 和 THFA 一磷酸盐 (C5个H115个P). 这里使用了独立原子模型 (IAM),考虑了短距离和长距离的不同势能以及多重散射项的影响。然后计算各种冲击能量(50、80、100、300、500、800 和 1000 eV)的双微分截面以及 20 eV 至 100 keV 能量范围内的积分截面。将获得的结果与类似于脱氧核糖的分子(例如 THF 和 THFA)的可用数据进行比较和讨论。良好的协议通常被发现特别是在形状上,而在振幅方面观察到小的差异,这可以用当前方法中使用的潜力的影响来解释。

更新日期:2023-02-06
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