Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution.
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.
†Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.
Maeve
M
McAllister
†Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.
Maeve
M
Smyth
†Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.|‡Department of Physics, Nanjing University of Information Science and Technology, Nanjing 21004, China.
Bin
B
Gu
†Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.
Gareth A
GA
Tribello
†Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.
Jorge
J
Kohanoff
D004247:DNA / Q000737:chemistry*; D004249:DNA Damage / Q000528:radiation effects; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D009711:Nucleotides / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D009711:Nucleotides; D014867:Water; D004247:DNA
DFT; DNA damage; computer simulation; free energy