Differences in electrostatic potential around DNA fragments containing guanine and 8-oxo-guanine

Maciej Harańczyk, Maciej Gutowski

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Changes of electrostatic potential (EP) around the DNA molecule resulting from chemical modifications of nucleotides may play a role in enzymatic recognition of damaged sites. Effects of chemical modifications of nucleotides on the structure of DNA have been characterized through large-scale density functional theory computations. Quantum mechanical structural optimizations of DNA fragments with three pairs of nucleotides and accompanying counteractions were performed with a B3LYP exchange-correlation functional and 6-31G** basis sets. The "intact" DNA fragment contained guanine in the middle layer, while the "damaged" fragment had the guanine replaced with 8-oxo-guanine. The electrostatic potential around these DNA fragments was projected on a surface around the double helix. The 2D maps of EP of intact and damaged DNA fragments were analyzed to identify these modifications of EP that result from the occurrence of 8-oxo-guanine. It was found that distortions of the phosphate groups and displacements of the accompanying countercations are clearly reflected in the EP maps. © 2006 Springer-Verlag.

Original languageEnglish
Pages (from-to)291-296
Number of pages6
JournalTheoretical Chemistry Accounts
Issue number2
Publication statusPublished - Feb 2007


  • 8-oxo-guanine
  • DNA damage
  • Electrostatic potential


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