Role of charge transfer states into the formation of cyclobutane pyrimidine dimers in DNA
Role of charge transfer states into the formation of cyclobutane pyrimidine dimers in DNA
复制标题
电荷转移态在 DNA 中环丁烷嘧啶二聚体形成中的作用
DOI：
10.1039/c8fd00184g
复制
发表时间：
2019
影响因子：
3.4
通讯作者：
Matsika, Spiridoula
中科院分区：
文献类型：
--
作者：
Lee, Wook;Matsika, Spiridoula
相邻碱基之间的光诱导电荷转移在 DNA 中起着重要作用。其重要作用之一在于其能够影响相邻嘧啶碱基之间形成环丁烷嘧啶二聚体（CPD）产物的光化学产率。在这项工作中，我们使用混合量子和分子力学 (QM/MM) 方法，结合激发态二阶电子结构方法的代数图解构造，研究电荷转移态的能量如何依赖于寡核苷酸序列。具体来说，我们检查了 10 个序列，其中鸟嘌呤位于两个嘧啶碱基的 5' 或 3' 位置。结果表明，电荷转移态的能量受到供体受体对的性质、它们之间的距离以及周围环境产生的其他静电效应的影响。
Photoinduced charge transfer between neighboring bases plays an important role in DNA. One of its important effects is shown in its ability to affect the photochemical yields of the formation of cyclobutane pyrimidine dimer (CPD) products between adjacent pyrimidine bases. In this work we examine how the energies of charge transfer states depend on the sequences of oligonucleotides using a hybrid quantum and molecular mechanics (QM/MM) methodology combined with the algebraic diagrammatic construction through a second order electronic structure method for excited states. Specifically, we examine 10 sequences with guanine being on the 5′ or 3′ position of two pyrimidine bases. The results show that the energies of charge transfer states are affected by the nature of the donor acceptor pair, by the distance between them, and by other electrostatic effects created by the surrounding environment.