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MP2 study on the hydrogen-bonding interaction between O -methylthymine and DNA bases: A, C, G, and T

Structural Chemistry, ISSN: 1040-0400, Vol: 25, Issue: 3, Page: 767-774
2014
  • 11
    Citations
  • 0
    Usage
  • 2
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    11
    • Citation Indexes
      11
  • Captures
    2

Article Description

The O -methylthymine (mT) is a nucleobase lesion induced by the action of ionizing radiation on thymine residue in DNA. In this study, we present the hydrogen-bonding base pairs involving mT bound to the four bases in DNA: adenine (A), cytosine (C), guanine (G), and thymine (T). Full geometry optimizations have been performed for the studied complexes by MP2 method. The interaction energies were corrected for the basis-set superposition error, using the full Boys-Bernardi counterpoise correction scheme. Hydrogen-bonding patterns of these base pairs were characterized using NBO analysis and AIM analysis. According to the calculated binding energies and structural parameters, the stability of the base pairs decrease in the following order: mT:G > mT:A > mT:C > m T:T. © 2013 Springer Science+Business Media New York.

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