In this work, we studied the fragmentation dynamics of 2-deoxy-d-ribose (DR) in solution that arises from the double ionization of a water molecule in its primary hydration shell. This process was modeled in the framework of ab initio molecular dynamics. The charge unbalanced in the solvent molecules produces a Coulomb explosion with the consequent release of protons with kinetic energy in the few electronvolts range, which collide with the surrounding molecules in solution inducing further chemical reactions. In particular, we observe proton collisions with the solute molecule DR, which leads to a complete ring opening. In DNA, damage to the DR moiety may lead to DNA strand breaking. This mechanism can be understood as one of the possible steps in the radiation-induced fragmentation of DNA chains.

中文翻译：

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质子碰撞产生于双电离水分子解离的脱氧核糖

在这项工作中，我们研究了2-脱氧碎裂动力学d在溶液-核糖（DR），其从在它的初级水合壳水分子的双电离产生。此过程是在从头算分子动力学的框架中建模的。溶剂分子中不平衡的电荷产生库仑爆炸，随之释放出质子，其动能在几个电子伏特范围内，与溶液中的周围分子碰撞，引发进一步的化学反应。特别地，我们观察到质子与溶质分子DR的碰撞，这导致了完全的开环。在DNA中，对DR部分的破坏可能导致DNA链断裂。该机制可以理解为辐射诱导的DNA链断裂中可能的步骤之一。