Benchmarking the Electron Affinity of Uracil
文献类型：期刊论文
| 作者 | Gu, Jiande1 ; Xie, Yaoming2; Schaefer, Henry F.2
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| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2014-02 |
| 卷号 | 10期号:2页码:609-612 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/ct400958d |
| 文献子类 | Article |
| 英文摘要 | The Weizmann Bruecker doubles composite method W1BD has been applied in a benchmark study of electron attachment to the nucleobase uracil. The largest computations involved the BD method with a basis set of 760 contracted Gaussian functions, namely augh-cc-pVQZ+2df. The predictions demonstrate that the adiabatic electron affinity (AEA) of uracil is definitely positive. The most relable value for the AEA of uracil should be 0.024 +/- 0.013 eV. Other high level methods such as CASPT2 and G4 theory also predict the AEA of uracil with reasonable accuracy. Both the Hartree-Fock and MP2 approaches severely underestimate the AEA. The latter two methods are not recommended for the study of electron attachment to the DNA/RNA bases. On the other hand, some commonly used Density functional theory approaches, especially, M06-2X, are promising candidates for the study of electron-DNA/RNA interactions. |
| WOS关键词 | LOW-ENERGY ELECTRONS ; INTERMOLECULAR PROTON-TRANSFER ; NUCLEIC-ACID BASES ; INDUCED DNA-DAMAGE ; EXCESS ELECTRON ; PHOTOELECTRON-SPECTROSCOPY ; VALENCE ANIONS ; REDUCTION POTENTIALS ; RADIATION-DAMAGE ; STRAND BREAKS |
| 资助项目 | U.S. National Science Foundation[CHE-1054286] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000331342400014 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277205]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China; 2.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Xie, Yaoming,Schaefer, Henry F.. Benchmarking the Electron Affinity of Uracil[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2014,10(2):609-612. |
| APA | Gu, Jiande,Xie, Yaoming,&Schaefer, Henry F..(2014).Benchmarking the Electron Affinity of Uracil.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,10(2),609-612. |
| MLA | Gu, Jiande,et al."Benchmarking the Electron Affinity of Uracil".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10.2(2014):609-612. |
入库方式： OAI收割
来源：上海药物研究所
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