| Author Name | Affiliation | E-mail | | Gui-xiu Wang | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dy-namics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China | | | Xiao-yan Ma | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dy-namics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China | | | Jian-ping Wang* | Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dy-namics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China | jwang@iccas.ac.cn |
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| Abstract: |
| Changes of molecular structure and associated charge distributions, and changes of anhar-monic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functional theory level. Through examination of the NH2, N-H, and C=O stretching vibrational modes that are involved in the multiple H-bonds in the base pairs, sensitivity of their diagonal and off-diagonal anharmonicities, as well as anharmonic vibrational couplings, to the structure change are predicted. Our results re-veal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases. |
| Key words: Anharmonic vibration, Anharmonicity, Coupling, Two-dimensional infrared spectroscopy, DNA base |
| FundProject: |
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| Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs |
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王桂秀,马肖燕,王建平*
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| 摘要: |
| 在密度泛函理论水平上研究了从DNA碱基单体到Watson-Crick碱基对的结构、电荷分布、以及非谐性振动参数的变化. 通过研究参与碱基对中多重氢键的NH2、N-H和C=O的伸缩振动模式，预测了这些模式的对角非谐性常数、非对角非谐性常数、以及非谐性振动耦合对碱基结构变化的敏感性. 研究结果揭示了DNA碱基中非谐性振动势、分子间氢键和静电相互作用之间的内在联系. |
| 关键词: 非谐性振动，非谐性常数，耦合，二维红外光谱，DNA碱基 |
| DOI：10.1088/1674-0068/22/06/563-570 |
| 分类号: |