Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects
Theoretical 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.
Keywords: Ionisation in liquids ; Radiolysis ; Water ; Density functional calculations ; Molecular dynamics ; Wannier orbitals ; Td-Dft ; DNA damage ; Swift heavy ion tracks ; Femto-chemistry ; Density-Functional Theory ; Parrinello Molecular-Dynamics ; 1St Principles Simulations ; Gamma-Irradiated Dna ; Ultrasoft X-Rays ; Heavy-Ion Beam ; Liquid Water ; Aqueous-Solution ; Strand Breaks ; Low-Energy
Record created on 2011-12-16, modified on 2016-08-09