多铜介导的错配DNA电荷输运性质的理论研究
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- 英文论文题名：Theoretical Study on Charge Transport Properties of Multi-Copper Mis-matched DNA
- 论文作者：刘海英 ; 杨德麒 ; 程颖颖 ; 陈刚
- 英文论文作者：Haiying Liu ; Deqi Yang ; Yingying Cheng ; Gang Chen ; School of Physics and Technology ; University of Jinan
- 年：2016
- 作者机构：济南大学物理科学与技术学院;
- 论文关键词：错配碱基对 ; DNA导电性 ; 金属化修饰碱基对 ; 电荷输运
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O646
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：208k
- 原文格式：D
- 会议级别：全国
摘要
鉴于天然DNA在导电性方面的限制,对其进行功能化修饰成为一种必然的选择,其中,金属化修饰为DNA作为理想的分子器件材料展现出了广阔的前景。在对天然碱基进行铜修饰的基础上,我们用一价铜离子等位替换错配碱基对G~(iso)-T,A~(iso)-C中的氢键质子,得到G_(3Cu)-T和A_(2Cu)-C。然后用非平衡格林函数并结合密度泛函方法,分别从沿氢键方向的横向电子输运和沿着DNA双螺旋链的纵向传输两个方面,用实验上可测的导电性指标,更直接更量化地反映出新设计的多铜修饰对错配碱基对构成的DNA片段导电性的影响。电荷输运计算表明,一价铜离子的等位替换可以从横向和纵向两方面显著提高DNA的导电性能,而且沿纵向的增强作用较之横向更显著。错配碱基的多铜介导修饰,扩充了DNA基分子器件构成单元的字母表,这为的开发和应用DNA分子器件提供了新的思路。
The effect of the new designed multi-copper modification of mis-matched base pairs on the conductivity of DNA was investigated by the nonequilibrium Green's function method combined with density functional theory.Electronic transport calculations were carried out from two aspects: the transverse base-to-base communication along hydrogen-bond direction and the longitudinal transport along the DNA duplex.The results revealed that the equi-number H-by-Cu replacement can significantly enhance the conductivity of mis-matched DNA.Therefore, the multi-copper modification can extended the alphabet of building blocks of DNA-based molecular devices.
The effect of the new designed multi-copper modification of mis-matched base pairs on the conductivity of DNA was investigated by the nonequilibrium Green's function method combined with density functional theory.Electronic transport calculations were carried out from two aspects: the transverse base-to-base communication along hydrogen-bond direction and the longitudinal transport along the DNA duplex.The results revealed that the equi-number H-by-Cu replacement can significantly enhance the conductivity of mis-matched DNA.Therefore, the multi-copper modification can extended the alphabet of building blocks of DNA-based molecular devices.
引文
[1]Liu,H.Y.;Li,G.Q.;Zhao,P.;Chen,G.;Bu,Y.X.Int.J.Quantum Chem.2014,114(14):911.