Mapping DNA lesions in and out the nucleosome: insights from molecular dynamics simulations
Résumé
I will present our recent efforts to achieve a robust, computationally-driven assessment of the structure and dynamics of damaged oligonucleotides. Molecular modeling indeed offers a same-footing description to compare the effects of various DNA defects on structural properties and repair propensities [1].
The computational efficiency of GPU-accelerated molecular dynamics codes allows to dissect the impact of abasic and 6-4 PP lesions within a nucleosome core particle, for which interactions between DNA defects and histone tails become crucial. References[1] E. Bignon, H. Gattuso, C. Morell, F. Dehez, A. Georgakilas, A. Monari, E. Dumont, Nucl. Acids Res. 2016, 44, 8588-8599