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Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water

Christopher Shepard, Dillon C. Yost, and Yosuke Kanai
Phys. Rev. Lett. 130, 118401 – Published 13 March 2023
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Abstract

The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer therapies. In particular, the dependence of different types of DNA damage on high-energy protons represents a significant knowledge void. Here we employ first-principles real-time time-dependent density functional theory simulation, using a massively parallel supercomputer, to unravel the quantum-mechanical details of the energy transfer from high-energy protons to DNA in water. The calculations reveal that protons deposit significantly more energy onto the DNA sugar-phosphate side chains than onto the nucleobases, and greater energy transfer is expected onto the DNA side chains than onto water. As a result of this electronic stopping process, highly energetic holes are generated on the DNA side chains as a source of oxidative damage.

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  • Received 6 September 2022
  • Accepted 13 January 2023

DOI:https://doi.org/10.1103/PhysRevLett.130.118401

© 2023 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

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The Impact of Ions on DNA

Published 13 March 2023

A study of the electron excitation response of DNA to proton radiation has elucidated mechanisms of damage incurred during proton radiotherapy.

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Authors & Affiliations

Christopher Shepard1, Dillon C. Yost3, and Yosuke Kanai1,2,*

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, USA
  • 2Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, USA
  • 3Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *Corresponding author. ykanai@unc.edu

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Issue

Vol. 130, Iss. 11 — 17 March 2023

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