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

J Mol Model. 2011 Dec;17(12):3265-74. doi: 10.1007/s00894-011-1002-y. Epub 2011 Mar 4.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Base Pairing*
  • Biophysics*
  • Computer Simulation
  • Cytosine / chemistry*
  • Cytosine / metabolism
  • DNA / chemistry*
  • DNA / metabolism
  • Guanine / chemistry*
  • Guanine / metabolism
  • Hydrogen Bonding
  • Thermodynamics
  • Vibration

Substances

  • Guanine
  • Cytosine
  • DNA