Validation of the radiobiology toolkit TOPAS-nBio in simple DNA geometries.
Validation of the radiobiology toolkit TOPAS-nBio in simple DNA geometries.
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DOI：
10.1016/j.ejmp.2016.12.010
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发表时间：
2017-01
期刊：
影响因子：
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通讯作者：
Schuemann J
中科院分区：
文献类型：
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作者：
McNamara A;Geng C;Turner R;Mendez JR;Perl J;Held K;Faddegon B;Paganetti H;Schuemann J
计算模拟为定量研究辐射与生物组织的相互作用提供了一个强大的工具，可以帮助弥合物理，化学和生物学之间的差距。TOPAS合作正在通过扩展当前的Monte Carlo工具来应对这一挑战，以便在新的扩展TOPAS-nBio中进行亚细胞模拟。TOPAS包装并扩展了Geant 4 Monte Carlo模拟工具包，新的扩展允许在现实的生物几何结构中对粒子进行建模，直到振动能量（~ 2 eV）。在这里，我们提出了一个验证的生物几何形状在TOPAS-nBio，通过比较我们的结果与两个以前发表的研究。我们比较预测的一个简单的线性DNA链从TOPAS-nBio到已发表的Monte Carlo轨道结构模拟研究的链断裂。虽然TOPAS-nBio证实了链断裂产生的趋势，但与替代Monte Carlo轨道结构研究相比，它预测了能量低于17.5 eV的事件频率更高。这是由于每个代码使用的物理模型不同。我们还比较了从入射质子在DNA质粒的TOPAS-nBio模拟链断裂的实验测量。我们的研究结果表明，单，双链断裂预测类似的增加链断裂产率随着LET的增加，良好的协议。
Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can help bridge the gap between physics, chemistry and biology. The TOPAS collaboration is tackling this challenge by extending the current Monte Carlo tool to allow for sub-cellular in silico simulations in a new extension, TOPAS-nBio. TOPAS wraps and extends the Geant4 Monte Carlo simulation toolkit and the new extension allows the modeling of particles down to vibrational energies (~ 2 eV) within realistic biological geometries. Here we present a validation of biological geometries available in TOPAS-nBio, by comparing our results to two previously published studies. We compare the prediction of strand breaks in a simple linear DNA strand from TOPAS-nBio to a published Monte Carlo track structure simulation study. While TOPAS-nBio confirms the trend in strand break generation, it predicts a higher frequency of events below an energy of 17.5 eV compared to the alternative Monte Carlo track structure study. This is due to differences in the physics models used by each code. We also compare the experimental measurement of strand breaks from incident protons in DNA plasmids to TOPAS-nBio simulations. Our results show good agreement of single and double strand breaks predicting a similar increase in the strand break yield with increasing LET.