CHAPTER 6: Influence of DNA Structure on Lesion Formation and Repair: Role of Modelling and Simulations

DNA photolesions are characterized by rather sophisticated photochemical pathways, which are made even more complex by the coupling with a strongly heterogeneous environment. Furthermore, the biological relevance of a given DNA lesion also depends on its outcome in terms of mutagenicity or repair-resistance. Actually, the interplays between lesion formation and the structural and dynamic alteration of the nucleic acids, as well as the interaction with compaction or repair enzymes, are crucial to fully understand the molecular bases at the heart of DNA damages and their dangerousness. In this chapter we explore the advances of modern molecular modelling and simulation in disentangling all the fine effects related to DNA damage formation and repair. The effects of the nucleosomal environment are also taken into account, showing that molecular modelling and simulations are nowadays ripe to provide efficient multiscale approaches and ultimately lead to a veritable in silico photobiology.