Diffusion-controlled reactions modeling in Geant4-DNA

M. Karamitros , S. Luan , M.A. Bernal , J. Allison , G. Baldacchino , M. Davidkova , Z. Francis , W. Friedland , V. Ivantchenko , A. Ivantchenko , A. Mantero , P. Nieminem , G. Santin , H.N. Tran , V. Stepan , S. Incerti

Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage.

Domains: Theoretical and/or physical chemistry

M. Karamitros, S. Luan, M.A. Bernal, J. Allison, G. Baldacchino, et al.. Diffusion-controlled reactions modeling in Geant4-DNA. Journal of Computational Physics, 2014, 274, pp.841-882. ⟨10.1016/j.jcp.2014.06.011⟩. ⟨cea-01296685⟩