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Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment

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Handbook of Computational Chemistry

Abstract

Low-energy electrons (LEE) have been experimentally found to result in DNA damage such as base damage, base release, and strand breaks. This has engendered a considerable number of theoretical studies of the mechanisms involved in the DNA damage. In this chapter, we discuss the various pathways for LEE interaction with DNA and the theoretical treatments most suited to unravel these pathways. For example, inelastic electron scattering produces excitation, ionization, and transient negative ions (TNI) via shape, core-excited, and vibrational Feshbach resonances, which can all lead to DNA damage. Each of these pathways is distinguished and pertinent to the experimental results and theoretical approaches used to explain the results described. Shape resonances can be understood as interactions with the electron with unoccupied molecular orbitals of neutral molecule, while core-excited states involve excitation of inner shell electrons and can be treated with theoretical methods such as time-dependent density functional theory (TD-DFT) or CASSCF. In treating the electron–molecule interaction, special care is needed to distinguish between diffuse and valence states of the TNI. The role of the vertical and adiabatic states of the radical anion is important as the electron adds to the neutral molecular framework, and reactions induced likely occur before equilibration to the adiabatic state. The effect of solvation is critical to both energetics of the interaction and the nature of the TNI formed. For example, gas-phase calculations show diffuse dipole-bound character for adenine, guanine, and cytosine anion radicals, but each of these is found to be in a valence state in aqueous solution by experiment. DNA base anion radicals often show ground states that are diffuse in character and that collapse to valence states on solvation. Such processes are shown to be accounted for inclusion of the polarized continuum model (PCM) for solvation. TD-DFT excited-state calculations including solvation show that the diffuse states rise in energy on solvation as expected. For LEE in the aqueous phase, new energy states become available such as conduction band or presolvated electrons, which may have sufficient energy to cause DNA damage.

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Acknowledgments

This work was supported by the NIH NCI under Grant R01CA045424. The authors thank Prof. P.D. Burrow for helpful discussions and advice. The authors are also grateful to the Arctic Region Supercomputing Center (ARSC) for generously providing the computational time to perform some of these calculations. Computational studies were also supported by a computational facilities grant NSF CHE-0722689.

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  1. Department of Chemistry, Oakland University, 48309, Rochester, MI, USA

    Anil Kumar & Michael D. Sevilla

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  1. Anil Kumar
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  1. Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

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Kumar, A., Sevilla, M.D. (2012). Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_34

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