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Ultrafast Damage Following Radiation‐Induced Oxidation of Uracil in Aqueous Solution
Author(s) -
LópezTarifa Pablo,
Gaigeot MariePierre,
Vuilleumier Rodolphe,
Tavernelli Ivano,
Alcamí Manuel,
Martín Fernando,
Hervé du Penhoat MarieAnne,
Politis MarieFrançoise
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201208038
Subject(s) - uracil , ionizing radiation , dissociation (chemistry) , aqueous solution , photochemistry , chemistry , ionization , molecule , radiolysis , ab initio , irradiation , computational chemistry , ion , organic chemistry , physics , biochemistry , dna , nuclear physics
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).