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题名: Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers
作者: Wang Guixiu1;  Wang Jianping1
关键词: quantum chemical computation ;  B-form DNA stacking dimers ;  G-quadruplex stacking dimers ;  anharmonic vibration ;  anharmonicity
刊名: ACTA CHIMICA SINICA
发表日期: 2012-02-28
卷: 70, 期:4, 页:411-422
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: NUCLEIC-ACID CONSTITUENTS ;  MOLECULAR-DYNAMICS SIMULATIONS ;  EXPERIMENTAL-MATRIX-ISOLATION ;  DENSITY-FUNCTIONAL THEORY ;  THEORETICAL AB-INITIO ;  AROMATIC-AMINO-ACIDS ;  LASER SPECTROSCOPY ;  ECHO SPECTROSCOPY ;  PHOTON-ECHOES ;  GUANINE
语种: 英语
WOS记录号: WOS:000301637400008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142947
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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