DICP OpenIR
Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers
Wang Guixiu; Wang Jianping
KeywordQuantum Chemical Computation B-form Dna Stacking Dimers G-quadruplex Stacking Dimers Anharmonic Vibration Anharmonicity
Source PublicationACTA CHIMICA SINICA
2012-02-28
Volume70Issue:4Pages:411-422
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordNUCLEIC-ACID CONSTITUENTS ; MOLECULAR-DYNAMICS SIMULATIONS ; EXPERIMENTAL-MATRIX-ISOLATION ; DENSITY-FUNCTIONAL THEORY ; THEORETICAL AB-INITIO ; AROMATIC-AMINO-ACIDS ; LASER SPECTROSCOPY ; ECHO SPECTROSCOPY ; PHOTON-ECHOES ; GUANINE
AbstractIn 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.
Language英语
WOS IDWOS:000301637400008
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142947
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
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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