电场极化对碱基对质子转移和电子传递的影响  

Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs

作　　者：徐仲[1] 李宁[1] 崔燕平[1] 刘洪梅[2] 王洪波[1] 叶原丰[2] 赵健伟[2] 

机构地区：[1]哈尔滨工业大学化工学院,哈尔滨150001 [2]南京大学化学化工学院,生命分析化学教育部重点实验室,南京210008

出　　处：《高等学校化学学报》2009年第3期588-592,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20435010,20503012)资助

摘　　要：在B3LYP／6．31＋G／／HF／6．31＋G水平上研究了在不同电场极化环境下碱基对A-T的几何构型和电子结构．通过碱基对的氢键和结合能的变化讨论了碱基对间的质子转移，进一步利用密度泛函理论结合非平衡态格林函数方法研究了通过碱基对的电子输运行为．结果表明，在0．6-2．0V的偏压下，由T向A方向的电子传递更易进行，表现了微弱的整流行为．theoretical investigations on the molecular geometry and electronic structure of the DNA base pairs A-T were carried out at B3LYP/6-31 ＋ G ＊ ＊//HF/6-31 ＋ G ＊ ＊ level, with the influence of external elec- tric field. The results show that the electric field affects hydrogen bonding and the binding energy. In addi- tion, the electron transport calculation has also been performed by density functional method with non-equili- brium Green＇s function formalism. Slight molecular rectification has been observed and the favorite direction for electron transfer is from T to A.

关 键 词：碱基对 电场 极化 氢键 整流 

分 类 号：O641[理学—物理化学]