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Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers
Wang Guixiu; Wang Jianping
关键词Quantum Chemical Computation B-form Dna Stacking Dimers G-quadruplex Stacking Dimers Anharmonic Vibration Anharmonicity
刊名ACTA CHIMICA SINICA
2012-02-28
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
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
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
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142947
专题中国科学院大连化学物理研究所
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
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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.
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