DNA‐backbone radio resistivity induced by spin blockade effect |
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| Authors: | Ramin M. Abolfath Thomas Brabec |
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| Affiliation: | 1. Department of Radiation Oncology, University of Texas, Southwestern Medical Center, Dallas, Texas 75390;2. School of Natural Sciences and Mathematics, University of Texas at Dallas, Richardson, Texas 75080;3. Physics Department, University of Ottawa, Ottawa, ON, KIN 6N5, Canada |
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| 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 |
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| Keywords: | radiation protection spin‐blockade effect molecular simulation |
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