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Begusova, M ; Spotheim-Maurizot, M ; Sy, D ; Michalik, V ; Charlier, M

RADACK, a stochastic simulation of hydroxyl radical attack to DNA.

Journal of Biomolecular Structure & Dynamics 19 (1) 141-+

par Administrateur - publié le

Abstract :

RADACK was conceived to simulate the radiation-induced attack to different DNA forms and complexes. It allows to separately calculate the probability of attack to each reactive atom of the sugar and of the base and takes into account the sequence-dependent structure of DNA as known from crystallographic or NMR studies or resulting from molecular modelling. The calculations are aimed to assess sequence-, structure- and ligand-dependent modulation of damages of sugar and bases, leading to single strand breaks (frank strand breaks, FSB) and alkali-labile base modifications (alkali-revealed breaks, ARB), respectively. The modelling procedure and the results of simulations for some representative structures (B, Z and quadruplex forms) are here described and discussed.