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- Title
DNA-backbone radio resistivity induced by spin blockade effect.
- Authors
ABOLFATH, RAMIN M.; BRABEC, THOMAS
- 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. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010
- Subjects
RADIO resistors; FREE radical reactions; FREE radicals; DNA; MOLECULES
- Publication
Journal of Computational Chemistry, 2010, Vol 31, Issue 14, p2601
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.21554