Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs

被引：9

作者：

Bende, Attila ^{[1
]}

Bogdan, Diana ^{[1
]}

Muntean, Cristina M. ^{[1
]}

Morari, Cristian ^{[1
]}

机构：

[1] Natl Inst Res & Dev Isotop & Mol Technol, Mol & Biomol Phys Dept, Cluj Napoca 400293, Romania

来源：

JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 12期

关键词：

DFT; DNA; Watson-Crick; Hoogsteen; Vibrational density of states; Anharmonic frequencies; DENSITY-FUNCTIONAL CALCULATIONS; PERTURBATION-THEORY; STACKED STRUCTURES; GUANINE-CYTOSINE; DNA BASES; APPROXIMATION; SPECTROSCOPY; SPECTRA; THYMINE;

D O I：

10.1007/s00894-011-1002-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We present an ab initio study of the vibrational properties of cytosine and guanine in the Watson-Crick and Hoogsteen base pair configurations. The results are obtained by using two different implementations of the DFT method. We assign the vibrational frequencies to cytosine or to guanine using the vibrational density of states. Next, we investigate the importance of anharmonic corrections for the vibrational modes. In particular, the unusual anharmonic effect of the H+ vibration in the case of the Hoogsteen base pair configuration is discussed.

引用

页码：3265 / 3274

页数：10

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