Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution

Maeve McAllister, Maeve Smyth, Bin Gu, Gareth A. Tribello*, Jorge Kohanoff

*Corresponding author for this work

Research output: Contribution to journalArticle

31 Citations (Scopus)
219 Downloads (Pure)

Abstract

Reactions that can damage DNA have been simulated using a combination of molecular dynamics and density functional theory. In particular, the damage caused by the attachment of a low energy electron to the nucleobase. Simulations of anionic single nucleotides of DNA in an aqueous environment that was modeled explicitly have been performed. This has allowed us to examine the role played by the water molecules that surround the DNA in radiation damage mechanisms. Our simulations show that hydrogen bonding and protonation of the nucleotide by the water can have a significant effect on the barriers to strand breaking reactions. Furthermore, these effects are not the same for all four of the bases.

Original languageEnglish
Pages (from-to)3091-3097
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume6
Issue number15
Early online date24 Jul 2015
DOIs
Publication statusPublished - 2015

Keywords

  • computer simulation
  • DFT
  • DNA damage
  • free energy

ASJC Scopus subject areas

  • Materials Science(all)

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