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Ultrafast Damage Following Radiation-Induced Oxidation of Uracil in Aqueous Solution


  • This work was performed using HPC resources from GENCI-CINES/IDRIS (Grant 2011-085014), CCC-UAM and RES. Work partially supported by projects FIS2010-15127, CTQ2010-17006 and CSD2007-00010 (MICINN, Spain), and S2009/MAT1726 (CAM, Spain). M.F.P. thanks HPC Europa2. We are grateful to Dr. E. Sage, Dr. J.-L. Ravanat, Prof. O. Mo, Prof. M. Yañez, and Dr. R. Spezia for helpful discussions.


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Coulombic explosion of uracil: Ionizing radiation is used in cancer therapy to induce molecular damage in cells. Ab initio molecular dynamics were used to probe the early dissociation processes and ensuing chemical reactions following selective ionization of either uracil or the surrounding water molecules (see scheme; C gray, N blue, O red, H white).