title: 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.
authors.affiliation: IMPMC, Sorbonne Universités - UPMC Univ Paris 06, UMR CNRS 7590, Muséum National d'Histoire Naturelle, IRD UMR 206, 4 Place Jussieu, 75005 Paris, France. penhoat@impmc.upmc.fr.
authors.forename: Marie-Anne
authors.initials: MA
authors.lastname: Hervé du Penhoat
authors.forename: Krishna Kamol
authors.initials: KK
authors.lastname: Ghose
authors.forename: Marie-Pierre
authors.initials: MP
authors.lastname: Gaigeot
authors.forename: Rodolphe
authors.initials: R
authors.lastname: Vuilleumier
authors.forename: Kentaro
authors.initials: K
authors.lastname: Fujii
authors.forename: Akinari
authors.initials: A
authors.lastname: Yokoya
authors.forename: Marie-Françoise
authors.initials: MF
authors.lastname: Politis
mesh_terms: D003855:Deoxyribose / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013237:Stereoisomerism
chemical_list: D003855:Deoxyribose