Turner J E, Hamm R N, Ritchie R H, Bolch W E
Health Sciences Research Division, Oak Ridge National Laboratory, TN 37831, USA.
Basic Life Sci. 1994;63:155-66. doi: 10.1007/978-1-4757-9788-6_11.
Detailed Monte Carlo calculations provide a powerful tool for understanding mechanisms of radiation damage to biological molecules irradiated in aqueous solution. This paper describes the computer codes, OREC and RADLYS, which have been developed for this purpose over a number of years. Some results are given for calculations of the irradiation of pure water. Comparisons are presented between computations for liquid water and water vapor. Detailed calculations of the chemical yields of several products from X-irradiated, oxygen-free glycylglycine solutions have been performed as a function of solute concentration. Excellent agreement is obtained between calculated and measured yields. The Monte Carlo analysis provides a complete mechanistic picture of pathways to observed radiolytic products. This approach, successful with glycylglycine, will be extended to study the irradiation of oligonucleotides in aqueous solution.
详细的蒙特卡罗计算为理解水溶液中辐照的生物分子的辐射损伤机制提供了一个强大的工具。本文描述了为此目的经过多年开发的计算机代码OREC和RADLYS。给出了一些纯水辐照计算的结果。呈现了液态水和水蒸气计算结果的比较。已经对无氧甘氨酰甘氨酸溶液经X射线辐照产生的几种产物的化学产率作为溶质浓度的函数进行了详细计算。计算产率与实测产率之间取得了极好的一致性。蒙特卡罗分析提供了通往观察到的辐射分解产物途径的完整机理图。这种在甘氨酰甘氨酸上取得成功的方法将扩展到研究水溶液中寡核苷酸的辐照。
