Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

J Phys Chem A. 2018 Jun 21;122(24):5311-5320. doi: 10.1021/acs.jpca.8b04787. Epub 2018 Jun 11.

Abstract

In this work, we studied the fragmentation dynamics of 2-deoxy-d-ribose (DR) in solution that arises from the double ionization of a water molecule in its primary hydration shell. This process was modeled in the framework of ab initio molecular dynamics. The charge unbalanced in the solvent molecules produces a Coulomb explosion with the consequent release of protons with kinetic energy in the few electronvolts range, which collide with the surrounding molecules in solution inducing further chemical reactions. In particular, we observe proton collisions with the solute molecule DR, which leads to a complete ring opening. In DNA, damage to the DR moiety may lead to DNA strand breaking. This mechanism can be understood as one of the possible steps in the radiation-induced fragmentation of DNA chains.

MeSH terms

  • Deoxyribose / chemistry*
  • Electron Transport
  • Molecular Conformation
  • Molecular Dynamics Simulation
  • Protons*
  • Water / chemistry*

Substances

  • Protons
  • Water
  • Deoxyribose