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.

Published in:
Mutation Research-Reviews In Mutation Research, 704, 45-53
Presented at:
ESF-EMBO Symposium on Spatio-Temporal Radiation Biology, St Feliu de Guixols, SPAIN, May 16-21, 2009

 Record created 2011-12-16, last modified 2018-03-17

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