Electron interaction with a DNA duplex: dCpdC:dGpdG
文献类型：期刊论文
| 作者 | Gu, Jiande2 ; Wang, Jing1; Leszczynski, Jerzy1
|
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2016-05-21 |
| 卷号 | 18期号:19页码:13657-13665 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c6cp01408a |
| 文献子类 | Article |
| 英文摘要 | Electron attachment to double-stranded cytosine-rich DNA, dCpdC: dGpdG, has been studied by density functional theory. This system represents a minimal descriptive unit of a cytosine-rich double-stranded DNA helix. A significant electron affinity for the formation of a cytosine-centered radical anion is revealed to be about 2.2 eV. The excess electron may reside on the nucleobase at the 5' position (dC(center dot-)pdC: dGpdG) or at the 30 position (dCpdC(center dot-):dGpdG). The inter-strand proton transfer between the radical anion centered cytosine (N3) and the paired guanine (HN1) results in the formation of radical anion center separated complexes dC(1H)(center dot)pdC:dG(2-H)(-)pdG and dCpdC(2H)(center dot):dGpdG(1-H)(-). These distonic radical anions are found to be approximately 1 to 4 kcal mol(-1) more stable than the normal radical anions. Intra-strand cytosine pi -> pi transition energies are below the electron detachment energy. Inter-strand pi -> pi transitions of the excess electron from C to G are predicted to be less than 2.79 eV. Electron transfer might also be possible through the inter-strand base-jumping mode. An analysis of absorption visible spectra reveals the absorption bands ranging from 500 nm to 700 nm for the cytosine-rich radical anions of the DNA duplex. Electron attachment to cytidine oligomers might add color to the DNA duplex. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; LOW-ENERGY ELECTRONS ; STRAND BREAKS ; RADICAL-ANIONS ; BASE-PAIR ; PYRIMIDINE NUCLEOTIDES ; LARGE MOLECULES ; SINGLE STRANDS ; EXCITED-STATES ; AB-INITIO |
| 资助项目 | NSF CREST[9805465] ; National Science Foundation[OCI-1053575] ; XSEDE[DMR110088] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000376138000056 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276039]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Gu, Jiande; Leszczynski, Jerzy |
| 作者单位 | 1.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Wang, Jing,Leszczynski, Jerzy. Electron interaction with a DNA duplex: dCpdC:dGpdG[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(19):13657-13665. |
| APA | Gu, Jiande,Wang, Jing,&Leszczynski, Jerzy.(2016).Electron interaction with a DNA duplex: dCpdC:dGpdG.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(19),13657-13665. |
| MLA | Gu, Jiande,et al."Electron interaction with a DNA duplex: dCpdC:dGpdG".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.19(2016):13657-13665. |
入库方式： OAI收割
来源：上海药物研究所
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