Electron nuclear dynamics of proton collisions with DNA/RNA bases at ELab = 80 keV: A contribution to proton cancer therapy research

- One of the few applications of a theoretical method to proton-induced DNA damage.
- First electron nuclear dynamics applications to H+ + DNA/RNA bases reactions.
- Simulations reveal time-dependent details of base-to-proton electron transfers.
- Base-to-proton 0-, 1- and 2-electron-transfer probabilities are predicted.
- 1-Electron-transfer total integral cross sections are predicted.

The reactions: H+ + B, B = adenine, cytosine, thymine and uracil, at ELab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/Kohn-Sham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunctions. Results from this study include snapshots of the simulated reactions depicting base-to-proton electron transfers, base-to-proton total electron-transfer probabilities from various reactants' initial conditions, and base-to-proton 1-electron-transfer total integral cross sections. The last properties are compared with results from the only available experiment on these systems and from three alternative theories.

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