Electron nuclear dynamics simulations of proton cancer therapy reactions: Water radiolysis and proton-and electron-induced DNA damage in computational prototypes

Ericos Teixeira, Karthik Uppulury, Austinj Privett, Christopher Stopera, Patrickm McLaurin, Jorge A. Morales

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Proton cancer therapy (PCT) utilizes high-energy proton projectiles to obliterate cancerous tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The healing action of the protons results from their damage on cancerous cell DNA. Despite established clinical use, the chemical mechanisms of PCT reactions at the molecular level remain elusive. This situation prevents a rational design of PCT that can maximize its therapeutic power and minimize its side effects. The incomplete characterization of PCT reactions is partially due to the health risks associated with experimental/clinical techniques applied to human subjects. To overcome this situation, we are conducting time-dependent and non-adiabatic computer simulations of PCT reactions with the electron nuclear dynamics (END) method. Herein, we present a review of our previous and new END research on three fundamental types of PCT reactions: water radiolysis reactions, proton-induced DNA damage and electron-induced DNA damage. These studies are performed on the computational prototypes: proton + H2O clusters, proton + DNA/RNA bases and + cytosine nucleotide, and electron + cytosine nucleotide + H2O. These simulations provide chemical mechanisms and dynamical properties of the selected PCT reactions in comparison with available experimental and alternative computational results.

Original languageEnglish
Article number136
JournalCancers
Volume10
Issue number5
DOIs
StatePublished - May 2018

Keywords

  • Electron-induced DNA damage
  • Proton cancer therapy reactions
  • Proton-induced DNA damage
  • Time-dependent non-adiabatic chemical dynamics
  • Water radiolysis

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