Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs

作     者：Gui-xiu Wang Xiao-yan Ma Jian-ping Wang 

作者机构：Beijing National Laboratory for Molecular Sciences State Key Laboratory of Molecular Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2009年第22卷第6期

页      面：563-570,J0001页

核心收录：

学科分类：0710[理学-生物学] 07[理学] 08[工学] 071007[理学-遗传学] 080101[工学-一般力学与力学基础] 0801[工学-力学（可授工学、理学学位）] 

基　　金：V. ACKNOWLEDGMENT This work was supported by the National Natural Science Foundation of China (No.20773136 and No.30870591)  the National High-Tech Research and Development Program of China (No.2007AA02Z139)  and the Hundred Talent Fund of the Chinese Academy of Sciences 

主　　题：Anharmonic vibration Anharmonicity Coupling Two-dimensional infrared spectroscopy DNA base 

摘      要：Changes of molecular structure and associated charge distributions, and changes of anharmonic 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 reveal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.