The aim of the envisaged project is the investigation of low-energy electron damage in DNA. Recent experiments showed that these low-energy electrons trigger single- and double-strand breaks in plasmid DNA. Experiments with energy- selected beams on the building blocks of DNA allow determining the nature of this damage. The goal of the applicant is to support by means of Quantum Chemical Methods the Electron Attachment Experiments, in which the host has a long-standing experience and international reputation.
The training will consist of participation in host works, progressing from isolated DNA moieties in the gas phase to oligonucleotides immobilized on surfaces, helping to interpret the results and proposing new benchmark experiments. High- level ab initio calculations will be applied, including the extended coupled-clusters methods with up non-iterative triple excitations. This technique has been successfully used by the trainee in describing the structure of weakly bound anions in systems like nucleic ac id bases and complexes of bases with amino acids. The method allows distinguishing between metastable states and weakly bound ionic states. In the proposed subject we plan to identify primary products of the interaction of LEE with DNA moieties - metastable transient anions which lead to further dissociation of the molecule. At present, quantum chemistry calculations are the only way to approach these states. Possible sequences of transformations leading from these species to the strand break in DNA will be studied.
In parallel, adiabatically or vertically bound (stable) anionic states of nucleic acid bases will be investigated. The host takes part in several EU Programmes on electron-induced chemistry and urgently requires theoretical support by quantum chemistry. The candidate had already international collaborations but needs to widen her expertise by a close collaboration with an experimental group in electron-driven biochemistry.
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