论文标题
分子动力学研究过氧化氢和水分子与DNA磷酸基团的竞争结合
Molecular dynamics study of the competitive binding of hydrogen peroxide and water molecules with the DNA phosphate groups
论文作者
论文摘要
过氧化氢以较小的浓度存在于活细胞中，在抗癌治疗过程中重离子束的作用下增加。过氧化氢与DNA，蛋白质和其他生物分子的相互作用知之甚少。在目前的工作中，已使用分子动力学方法研究了过氧化氢和水分子与DNA双螺旋主链的竞争结合。这些模拟是在用过氧化氢分子和Na $^{+} $柜台的水溶液中的DNA双螺旋进行的。相反的h $ _2 $ o _2 $和h $ _2 $ o分子相对于DNA磷酸基团的氧原子的h $ _2 $ o $ _2 $的径向分布函数已用于分析不同复合物的形成。计算出的平均停留时间表明，过氧化氢分子在磷酸盐组附近至少停留的时间是水分子（约3 ps）的两倍。与水分子相比，过氧化氢分子与DNA骨架的磷酸基团形成更稳定的复合物。
The hydrogen peroxide is present in the living cell at small concentrations that increase under the action of the heavy ion beams in the process of anticancer therapy. The interactions of hydrogen peroxide with DNA, proteins and other biological molecules are poorly understood. In the present work the competitive binding of the hydrogen peroxide and water molecules with the DNA double helix backbone has been studied using the molecular dynamics method. The simulations have been carried out for the DNA double helix in a water solution with hydrogen peroxide molecules and Na$^{+}$ counterions. The obtained radial distribution functions of counterions, H$_2$O$_2$ and H$_2$O molecules with respect to the oxygen atoms of DNA phosphate groups have been used for the analysis of the formation of different complexes. The calculated mean residence times show that a hydrogen peroxide molecule stays at least twice as long near the phosphate group (up to 7 ps) than a water molecule (about 3 ps). The hydrogen peroxide molecules form more stable complexes with the phosphate groups of the DNA backbone than water molecules do.
