Title:    Modeling the dynamics of DNA (photo)lesions

Time:    2025-09-18 10:00

Lecturer:  Elise Dumont

University Cote d'Azur, France

Venue:    Room 202, Lu-Jiaxi Building

Abstract：

Formation and repair of DNA lesions embrace a rich and combinatorial chemistry, where atomic-scale simulations are increasingly helpful to complement and extend experimental evidences.  

The 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, and rationalize the photochemistry or photocatalytic properties of drugs within DNA owing to hybrid QM/MM-MD schemes. I will present a series of examples where our computational approach can palliate, at least partly, the absence of NMR, FRET or X-ray data for damaged DNA oligonucleotides, DNA-drug binding modes or even DNA-proteins interactions at the nucleosomal scale.  

I will also exemplify the design of next-generation G-quadruplex-specific photosensitizers. These photosensitizers' binding modes and energies can be identified from molecular dynamics simulations, which allows the rational conception of such new drugs or photocatalysts.

Bio of Elise Dumont：

Pr. Elise Dumont graduated from the Department of Chemistry of the Ecole Normale Supérieure de Paris in 2003 and obtained her PhD thesis in 2006 from Univ. Paris VI. After postdoctoral stays at UCSF, ANU and Univ. Lorraine, she was in 2008 appointed as assistant professor at the ENS Lyon to develop a research line on computational DNA damage and repair, relying on classical QM/MM(-MD) simulations. She promoted Full Professor in 2017 and was nominated in 2019 as a distinguished Junior member of the Institut Universitaire de France. Her research interests (~120 publications) also touches on (bio)photochemistry protein-ligand, which she is developping for supra(bio)molecular systems. She joined the University Cote d'Azur in 2022 as Distinguished Professor, and is currently a member of several scientific committees (Chemistry for Life, CNRS) and spent several research sabbatical/invited research stays in China.