Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers
文献类型：期刊论文
| 作者 | Wang Guixiu; Wang Jianping |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2012-02-28 |
| 卷号 | 70期号:4页码:411-422 |
| 关键词 | Quantum Chemical Computation B-form Dna Stacking Dimers G-quadruplex Stacking Dimers Anharmonic Vibration Anharmonicity |
| ISSN号 | 0567-7351 |
| 英文摘要 | In this work, DNA base monomers, 15 B-form stacking dimers and two G-quadruplex stacking dimers were studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal vibrational signatures for structural aspect of the base monomers and dimers. It was found that from isolated base monomers to stacking dimers, particularly those containing guanine, the interaction between the C=O stretching is very strong, as depicted by the significant changes of their vibrational frequencies and anharmonicities. Such changes can be manifested well in simulated 113 IR and 2D IR spectra. Delocalization degree of the C=O vibrational modes in stacking dimers, represented by the potential energy distribution and the contribution to the diagonal anharmonicity composition from the vibrators, was found to have significant variations in comparison with isolated bases, which resulted from the influences of the C=O stretching and the nearby vibrations of stacking bases. |
| 语种 | 英语 |
| WOS记录号 | WOS:000301637400008 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/48581]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang Guixiu |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang Guixiu,Wang Jianping. Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers[J]. ACTA CHIMICA SINICA,2012,70(4):411-422. |
| APA | Wang Guixiu,&Wang Jianping.(2012).Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers.ACTA CHIMICA SINICA,70(4),411-422. |
| MLA | Wang Guixiu,et al."Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers".ACTA CHIMICA SINICA 70.4(2012):411-422. |
入库方式： OAI收割
来源：化学研究所
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