Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form - Sorbonne Université Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2015

Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form

Abstract

We have investigated the gas phase fragmentation dynamics following the core ionisation of 2-deoxy-D-ribose (dR), a major component in the DNA chain. To that aim, we use state-of-the-art ab initio Density Functional Theory-based Molecular Dynamics simulations. The ultrafast dissociation dynamics of the core-ionised biomolecule, prior Auger decay, is first modelled for 10 fs to generate initial configurations (atomic positions and velocities) for the subsequent dynamics of the doubly ionised biomolecule in the ground state. The furanose, linear and pyranose conformations of dR were investigated. We show that fragmentation is relatively independent of the atom struck or of the duration of the core vacancy, but depends rather critically on the molecular orbital removed following Auger decay.
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hal-01271323 , version 1 (09-02-2016)

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Marie-Anne Hervé Du Penhoat, Krishna Kamol Ghose, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Kentaro Fujii, et al.. Investigation of the fragmentation of core-ionised deoxyribose: a study as a function of the tautomeric form. Physical Chemistry Chemical Physics, 2015, 17 (48), pp.32375-32383. ⟨10.1039/c5cp05196g⟩. ⟨hal-01271323⟩
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