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- Title
Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs.
- Authors
Bende, Attila; Bogdan, Diana; Muntean, Cristina; Morari, Cristian
- Abstract
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.
- Subjects
DNA; GENETICS; MOLECULES; GEOMETRY; HYDROGEN bonding
- Publication
Journal of Molecular Modeling, 2011, Vol 17, Issue 12, p3265
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-011-1002-y