在这项工作中,我们提出了一种新的损伤模型,用于估计辐射引起的对生物分子系统的直接损伤,并验证了其对 pBR322 质粒的有效性。所提出的模型通过以下方式估计辐射引起的生物分子系统损伤:(1) 使用粗粒度 (CG) 技术模拟几何建模,用单个珠子替换分子的最小重复单元,(2) 阈值能量的近似值通过 CG 势计算计算辐射损伤,(3) 使用蒙特卡罗轨道结构 (MCTS) 代码计算 CG 模型微观区域中每个辐射事件的累积吸收能量,以及 (4) 估计对生物分子系统的直接辐射损伤比较CG势能和吸收能量。所提出的模型在使用常见的 MCTS 代码 Geant4-DNA 估计对 pBR322 质粒的辐射损伤时,以大约 14.2% 的平均误差复制了测量数据。这与之前模拟研究的结果相似。然而,在现有的损伤模型中,参数是根据实验数据调整的,以提高模拟结果的可靠性,而在所提出的模型中,它们可以在不使用经验数据的情况下确定。由于所提出的模型适用于 DNA 和各种生物分子系统,实验数据很少,它为预测辐射暴露引起的生物体损伤提供了一种方便有效的新方法。这与之前模拟研究的结果相似。然而,在现有的损伤模型中,参数是根据实验数据调整的,以提高模拟结果的可靠性,而在所提出的模型中,它们可以在不使用经验数据的情况下确定。由于所提出的模型适用于 DNA 和各种生物分子系统,实验数据很少,它为预测辐射暴露引起的生物体损伤提供了一种方便有效的新方法。这与之前模拟研究的结果相似。然而,在现有的损伤模型中,参数是根据实验数据调整的,以提高模拟结果的可靠性,而在所提出的模型中,它们可以在不使用经验数据的情况下确定。由于所提出的模型适用于 DNA 和各种生物分子系统,实验数据很少,它为预测辐射暴露引起的生物体损伤提供了一种方便有效的新方法。
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New damage model for simulating radiation-induced direct damage to biomolecular systems and experimental validation using pBR322 plasmid
In this work, we proposed a new damage model for estimating radiation-induced direct damage to biomolecular systems and validated its the effectiveness for pBR322 plasmids. The proposed model estimates radiation-induced damage to biomolecular systems by: (1) simulation geometry modeling using the coarse-grained (CG) technique to replace the minimum repeating units of a molecule with a single bead, (2) approximation of the threshold energy for radiation damage through CG potential calculation, (3) calculation of cumulative absorption energy for each radiation event in microscopic regions of CG models using the Monte Carlo track structure (MCTS) code, and (4) estimation of direct radiation damage to biomolecular systems by comparing CG potentials and absorption energy. The proposed model replicated measured data with an average error of approximately 14.2% in the estimation of radiation damage to pBR322 plasmids using the common MCTS code Geant4-DNA. This is similar to the results of previous simulation studies. However, in existing damage models, parameters are adjusted based on experimental data to increase the reliability of simulation results, whereas in the proposed model, they can be determined without using empirical data. Because the proposed model proposed is applicable to DNA and various biomolecular systems with minimal experimental data, it provides a new method that is convenient and effective for predicting damage in living organisms caused by radiation exposure.