DNA-backbone radio resistivity induced by spin blockade effect

J Comput Chem. 2010 Nov 15;31(14):2601-6. doi: 10.1002/jcc.21554.

Abstract

Coherent control of OH-free radicals interacting with the spin-triplet state of a DNA molecule is investigated. A model Hamiltonian for molecular spin singlet-triplet resonance is developed. We illustrate that the spin-triplet state in DNA molecules can be efficiently populated, as the spin-injection rate can be tuned to be orders of magnitudes greater than the decay rate due to small spin-orbit coupling in organic molecules. Owing to the nano-second life-time of OH free radicals, a non-equilibrium free energy barrier induced by the injected spin triplet state that lasts approximately longer than one-micro second in room temperature can efficiently block the initial Hydrogen abstraction and DNA damage. For a direct demonstration of the spin-blockade effect, a molecular simulation based on an ab-initio Car-Parrinello molecular dynamics is deployed.

MeSH terms

  • DNA / chemistry*
  • Hydroxyl Radical / chemistry
  • Molecular Dynamics Simulation*
  • Quantum Theory

Substances

  • Hydroxyl Radical
  • DNA