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DTSTART;TZID=Europe/Paris:20261015T140000
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DTSTAMP:20260911T130347Z
CREATED:20260911T130150Z
LAST-MODIFIED:20260911T130347Z
UID:10000251-1792072800-1792076400@sfp-alpes.fr
SUMMARY:Elise DUMONT (Institut de Chimie de Nice\, Université Côte d’Azur)
DESCRIPTION:Modeling the dynamics of DNA (photo)lesions: from reactivity to repair\nRésumé : \nFormation and repair of DNA lesions embrace a rich and combinatorial chemistry\, where atomic-scale simulations are increasingly helpful to complement and extent experimental evidences. \nThe modeling of DNA structure\, dynamics\, and (photo)chemistry has benefited from a series of recent methodological developments that now allow\, for instance capturing DNA-photosensitizers interactions\, probing new excited-state mechanisms for DNA lesions induction or photostability [1]\, and rationalize the photochemistry or photocatalytic properties of drugs within DNA owing to hybrid QM/MM-MD schemes. \nI will present a series of examples where computational approaches can palliate\, at least partly\, the absence of NMR\, FRET or X-ray data for damaged DNA oligonucleotides\, DNA-drug\nbinding modes or even DNA-proteins interactions at the nucleosomal scale [2\,3]. I will also situate DNA-ligand interactions\, which can be helpful for the design of next-generation G-\nquadruplex-specific photosensitizers [4] or new DNA-inspired photocatalysts [5]. \n[1] A. Frances-Monerris\, H. Gattuso\, D. Roca-Sanjuan\, I. Tunon\, M. Marazzi\, E. Dumont\, A. Monari\, Chem. Sci.\, 2018\, 9:7902-7911\n[2] E. Matouskova\, E. Bignon\, V. E. P. Claerbout\, T. Drsata\, N. Gillet\, A. Monari. E. Dumont\, F. Lankas\, J. Chem. Theory. Comput.\, 2020\, 16(9):5972-5981\n[3] T. Wen\, M. Kermarrec\, E. Dumont\, N. Gillet\, M. M. Greenberg\, J. Am. Chem. Soc.\, 2023\, 145(43):23702-23714\n[4] M. Deiana et al.\, Nucl. Acids. Res.\, 2023\, 51(12):6264-6285\n[5] Z. Pastorel\, J. Zani\, M. Noël\, A. Bartocci\, S. Arseniyadis\, E. Dumont\, Y. Canac\, O. Baslé\, M. Smietana\, Nat. Comm.\, 2026\, 17:7527 \n_ \nContact : anne.milet@univ-grenoble-alpes.fr
URL:https://sfp-alpes.fr/event/elise-dumont-institut-de-chimie-de-nice-universite-cote-dazur/
LOCATION:DCM – Salle C209\, DCM - Bât Chimie Recherche 301 rue de la Chimie\, St Martin d'Hères\, 38400\, France
CATEGORIES:Séminaire
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