Gaigeot, M. -P.Lopez-Tarifa, P.Martin, F.Alcami, M.Vuilleumier, R.Tavernelli, I.du Penhoat, M. -A. HervePolitis, M. -F.2011-12-162011-12-162011-12-16201010.1016/j.mrrev.2010.01.004https://infoscience.epfl.ch/handle/20.500.14299/75438WOS:000278633300007Theoretical simulations are particularly well suited to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, as in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. In the past recent years, we have developed the modeling at the microscopic level of the early stages of the Coulomb explosion of DNA molecules immersed in liquid water that follows the irradiation by swift heavy ions. To that end, Time-Dependent Density Functional Theory molecular dynamics simulations (TD-DFT MD) have been developed where localised Wannier orbitals are propagated. This latter enables to separate molecular orbitals of each water molecule from the molecular orbitals of the biomolecule.Ionisation in liquidsRadiolysisWaterDensity functional calculationsMolecular dynamicsWannier orbitalsTd-DftDNA damageSwift heavy ion tracksFemto-chemistryDensity-Functional TheoryParrinello Molecular-Dynamics1St Principles SimulationsGamma-Irradiated DnaUltrasoft X-RaysHeavy-Ion BeamLiquid WaterAqueous-SolutionStrand BreaksLow-Energytext::conference output::conference proceedings::conference paper