Access content directly

Elise Dumont

131
Documents
Researcher identifiers
  • IdHAL elise-dumont
  • ResearcherId : A-9711-2010
  • ORCID 0000-0002-2359-111X
  • Google Scholar : https://scholar.google.fr/citations?user=7lKE7PwAAAAJ
  • IdRef : 108930793
  • ResearcherId : http://www.researcherid.com/rid/A-9711-2010

Presentation

I am an expert in Computational Chemistry and Biochemistry, using methods ranging from quantum mechanics (mainly DFT) to classical mechanics. I also combine them using multiscale QM/MM approaches. My simulations notably serve as a computational microscope to propose photo- and oxidatively-induced mechanistic pathways causing DNA lesions/damage. I also became interested in predicting the structure of damaged oligonucleotides, which are extremely challenging to obtain by NMR or X-ray. More recently, I also became interested in supramolecular chemistry targetting biomolecules, where my simulations probe structures and free energies **Career** ---------- \- 2019-2024 : IUF Junior member (Institut Universitaire de France) \- 2017... : Full Professor, Laboratoire de Chimie, ENS de Lyon \- 2008-2017: Assistant Professor (*Maitre de conférences*), Laboratoire de Chimie, ENS de Lyon \- 2007-2008: Lecturer (*ATER*), Université Nancy I, Laboratoire SRSMC \- 2006-2007: Postdoctoral fellow, P. Gill's research group, Australian National Academy of Sciences \- 2003-2006: PhD studies, University Paris 6

Publications

Influence of Chemical Modifications of the Crystallophore on Protein Nucleating Properties and Supramolecular Interactions Network

Amandine Roux , Zaynab Alsalman , Tao Jiang , Jean-Christophe Mulatier , Delphine Pitrat
Chemistry - A European Journal, 2024, pp.e202400900. ⟨10.1002/chem.202400900⟩
Journal articles hal-04630133v1
Image document

One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics

Karen dos Santos , Alessio Bartocci , Natacha Gillet , Sandrine Denis-Quanquin , Amandine Roux
Physical Chemistry Chemical Physics, 2024, 26 (20), pp.14573 - 14581. ⟨10.1039/d4cp00463a⟩
Journal articles hal-04609190v1

How SARS-CoV-2 alters the regulation of gene expression in infected cells

Emmanuelle Bignon , Stéphanie Grandemange , Elise Dumont , Antonio Monari
Journal of Physical Chemistry Letters, 2023, 14 (13), pp.3199-3207. ⟨10.1021/acs.jpclett.3c00582⟩
Journal articles hal-04258968v1
Image document

A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression

Marco Deiana , José María Andrés Castán , Pierre Josse , Abraha Kahsay , Darío Puchán Sánchez
Nucleic Acids Research, 2023, 51 (12), pp.6264-6285. ⟨10.1093/nar/gkad365⟩
Journal articles hal-04247125v1

Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus

Emmanuelle Bignon , Elise Dumont , Antonio Monari
Journal of Physical Chemistry Letters, 2023, 14 (7), pp.1977-1982. ⟨10.1021/acs.jpclett.2c03551⟩
Journal articles hal-04487441v1
Image document

Self-assembly of achiral building blocks into chiral cyclophanes using non-directional interactions

Yuan Zhang , Benjamin Ourri , Pierre-Thomas Skowron , Emeric Jeamet , Titouan Chetot
Chemical Science, 2023, 14 (26), pp.7126-7135. ⟨10.1039/d3sc01235b⟩
Journal articles hal-04239440v1

Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations

Antonio Monari , Alain Burger , Elise Dumont
Photochemical & Photobiological Sciences , 2023, 22 (9), pp.2081-2092. ⟨10.1007/s43630-023-00431-3⟩
Journal articles hal-04476961v1
Image document

DNA–Histone Cross-Link Formation via Hole Trapping in Nucleosome Core Particles

Tingyu Wen , Maxime Kermarrec , Elise Dumont , Natacha Gillet , Marc Greenberg
Journal of the American Chemical Society, 2023, 145 (43), pp.23702-23714. ⟨10.1021/jacs.3c08135⟩
Journal articles hal-04498862v1
Image document

Synthesis and Electrochemistry of Free-Base Porphyrins Bearing Trifluoromethyl meso-Substituents

Shaymaa Al Shehimy , Denis Frath , Elise Dumont , Floris Chevallier , Christophe Bucher
ChemElectroChem, 2022, 9 (5), ⟨10.1002/celc.202101604⟩
Journal articles hal-03798363v1

How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency

Jeremy Morere , Cécilia Hognon , Tom Miclot , Tao Jiang , Elise Dumont
Journal of Chemical Information and Modeling, 2022, 62 (12), pp.3096-3106. ⟨10.1021/acs.jcim.2c00315⟩
Journal articles hal-04157319v1
Image document

Ni-Centered Coordination-Induced Spin-State Switching Triggered by Electrical Stimulation

Shaymaa Al Shehimy , Orsola Baydoun , Sandrine Denis-Quanquin , Jean-Christophe Mulatier , Lhoussain Khrouz
Journal of the American Chemical Society, 2022, 144 (39), pp.17955-17965. ⟨10.1021/jacs.2c07196⟩
Journal articles hal-03855661v1

Reactivity of singlet oxygen with DNA, an update

Jean-Luc Ravanat , Elise Dumont
Photochemistry and Photobiology, 2022, 98 (3), pp.564-571. ⟨10.1111/php.13581⟩
Journal articles hal-03512824v1
Image document

Exploring the Concept of Dimerization-Induced Inter System Crossing: at the Origins of Spin-Orbit Coupling Selection Rules

Laura Abad Galán , José M Andrés Castán , Clément Dalinot , Pablo Simón Marqués , Joachim Galiana
Journal of Physical Chemistry B, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩
Journal articles hal-03407511v1
Image document

Influence of divalent cations in the protein crystallization process assisted by lanthanide-based additives

Amandine Roux , Romain Talon , Zaynab Alsalman , Sylvain Engilberge , Anthony d' Aléo
Inorganic Chemistry, 2021, 60 (20), pp.15208-15214. ⟨10.1021/acs.inorgchem.1c01635⟩
Journal articles hal-03407486v1
Image document

A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle

Emmanuelle Bignon , Natacha Gillet , Tao Jiang , Christophe Morell , Elise Dumont
Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩
Journal articles hal-03279410v1
Image document

Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields

Ricardo Ramos , Floriane Poignant , Chen-Hui Chan , A. Ipatov , B. Gervais
Eur.Phys.J.Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩
Journal articles hal-03186180v1

Synthesis and Properties of Higher Nuclearity Polyazanes

Maurice Médebielle , Thomas Criton , Debora Vilona , Guy Jacob , Elise Dumont
Chemistry - A European Journal, 2021, 27 (11), pp.3670-3674. ⟨10.1002/chem.202004830⟩
Journal articles hal-03450809v1
Image document

Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures

Marco Deiana , Maëlle Mosser , Tangui Le Bahers , Elise Dumont , Marta Dudek
Nanoscale, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩
Journal articles hal-03590673v1
Image document

Organo-polyoxometalate-Based Hydrogen-Bond Catalysis

Debora Vilona , Moreno Lelli , Elise Dumont , Emmanuel Lacôte
Chemistry - A European Journal, inPress
Journal articles hal-03376764v1
Image document

Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost

Floriane Poignant , Hela Charfi , Chen-Hui Chan , Elise Dumont , David Loffreda
Radiation Physics and Chemistry, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩
Journal articles hal-03029595v1
Image document

Electron-Triggered Metamorphism in Palladium-Driven Self-Assembled Architectures

Christophe Kahlfuss , Shagor Chowdhury , Adérito Fins Carreira , Raymond Grüber , Elise Dumont
Inorganic Chemistry, 2021, 60 (6), pp.3543-3555. ⟨10.1021/acs.inorgchem.0c02365⟩
Journal articles hal-03206835v1
Image document

Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation

Natacha Gillet , Alessio Bartocci , Elise Dumont
The Journal of Chemical Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩
Journal articles hal-03423537v1
Image document

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

Sandrine Denis-Quanquin , Alessio Bartocci , Florence Szczepaniak , Francois Riobé , Olivier Maury
Physical Chemistry Chemical Physics, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩
Journal articles hal-03372877v1
Image document

Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning

Emmanuelle Bignon , Natacha Gillet , Chen-Hui Chan , Tao Jiang , Antonio Monari
Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩
Journal articles hal-03326585v1
Image document

The dark side of disulfide-based dynamic combinatorial chemistry

Benjamin Ourri , Laurent Vial , Mélissa Dumartin , Jean Septavaux , Marion Donnier-Maréchal
Chemical Science, 2020, 11 (31), pp.8151-8156. ⟨10.1039/D0SC02399J⟩
Journal articles hal-02995793v1
Image document

Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct

Eva Matoušková , Emmanuelle Bignon , Victor Claerbout , Tomáš Dršata , Natacha Gillet
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩
Journal articles hal-03157488v1
Image document

Synthesis and Properties of Higher Nuclearity Polyazanes

Thomas Criton , Debora Vilona , Guy Jacob , Maurice Médebielle , Elise Dumont
Chemistry - A European Journal, 2020
Journal articles hal-03089670v1
Image document

Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost

Floriane Poignant , Hela Charfi , Chen-Hui Chan , Elise Dumont , David Loffreda
Radiation Physics and Chemistry, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩
Journal articles hal-02498384v1
Image document

Nucleosomal embedding reshapes the dynamics of abasic sites

Emmanuelle Bignon , Victor Claerbout , Tao Jiang , Christophe Morell , Natacha Gillet
Scientific Reports, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩
Journal articles hal-03157466v1
Image document

Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Toward High-Resolution Photoresist with Improved Sensitivity

Caroline Arnoux , Tatsuki Konishi , Emma van Elslande , Eric-Aimé Poutougnigni , Jean-Christophe Mulatier
Macromolecules, 2020, 53 (21), pp.9264-9278. ⟨10.1021/acs.macromol.0c01518⟩
Journal articles hal-03033204v1
Image document

Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C

Alessio Bartocci , Natacha Gillet , Tao Jiang , Florence Szczepaniak , Elise Dumont
Journal of Physical Chemistry B, 2020, 124 (50), pp.11371-11378. ⟨10.1021/acs.jpcb.0c08482⟩
Journal articles hal-03424089v1
Image document

Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles

Chen-Hui Chan , Floriane Poignant , Michael Beuve , Elise Dumont , David Loffreda
Journal of Physical Chemistry Letters, 2020, pp.2717-2723. ⟨10.1021/acs.jpclett.0c00300⟩
Journal articles hal-02519412v1
Image document

Dynamic Molecular Metamorphism Involving Palladium-Assisted Dimerization of π-Cation Radicals

Christophe Kahlfuss , Raymond Grüber , Elise Dumont , Guy Royal , Floris Chevallier
Chemistry - A European Journal, 2019, 25 (6), pp.1573-1580. ⟨10.1002/chem.201805017⟩
Journal articles hal-02102401v1

Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics.

Chen-Hui Chan , Antonio Monari , Jean-Luc Ravanat , Elise Dumont
Physical Chemistry Chemical Physics, 2019, 21 (42), pp.23418-23424. ⟨10.1039/C9CP04708E⟩
Journal articles hal-02311522v1
Image document

A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime

Chen-Hui Chan , Floriane Poignant , Michael Beuve , Elise Dumont , David Loffreda
Journal of Physical Chemistry Letters, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩
Journal articles hal-02057656v1

A biomimetic strategy for the selective recognition of organophosphates in 100% water: synergies of electrostatic interactions, cavity embedment and metal coordination

Solène Collin , Nicolas Giraud , Elise Dumont , Olivia Reinaud
Organic Chemistry Frontiers, 2019, 6 (10), pp.1627-1636. ⟨10.1039/c9qo00263d⟩
Journal articles hal-03812803v1
Image document

A Halogen-Bond Donor Catalyst for Templated Macrocyclization

Kevin Guillier , Elsa Caytan , Vincent Dorcet , Florence Mongin , Elise Dumont
Angewandte Chemie International Edition, 2019, 58 (42), pp.14940-14943. ⟨10.1002/anie.201908317⟩
Journal articles hal-02303400v1
Image document

Photo/Redox-Responsive 2D-Supramolecular Assembly Involving Cucurbit[8]uril and a Star-Shaped Porphyrin Tecton

Shagor Chowdhury , Youssef Nassar , Laure Guy , Denis Frath , Floris Chevallier
Electrochimica Acta, 2019, 316, pp.79-92. ⟨10.1016/j.electacta.2019.05.077⟩
Journal articles hal-02146626v1

Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography

Sylvain Engilberge , François Riobé , Tristan Wagner , Sebastiano Di Pietro , Cécile Breyton
Chemistry - A European Journal, 2018, 24 (39), pp.9739-9746. ⟨10.1002/chem.201802172⟩
Journal articles hal-01823476v1

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

Antonio Francés-Monerris , Hugo Gattuso , Daniel Roca-Sanjuán , Iñaki Tuñón , Marco Marazzi
Chemical Science, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩
Journal articles hal-01981143v1

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

Javier Segarra-Martí , Elena Zvereva , Marco Marazzi , Johanna Brazard , Elise Dumont
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩
Journal articles hal-01889513v1
Image document

Wetting the lock and key enthalpically favours polyelectrolyte binding

Emeric Jeamet , Jean Septavaux , Alexandre Héloin , Marion Donnier-Marechal , Melissa Dumartin
Chemical Science, 2018, 10, pp.277-283. ⟨10.1039/C8SC02966K⟩
Journal articles hal-01917669v1

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA

Hong Zhang , Hugo Gattuso , Elise Dumont , Wensheng Cai , Antonio Monari
Molecules, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩
Journal articles hal-02184614v1

Diastereoselective Synthesis of a Dyn[3]arene with Distinct Binding Behaviors toward Linear Biogenic Polyamines

Marion Donnier-Marechal , Jean Septavaux , Emeric Jeamet , Alexandre Héloin , Florent Perret
Organic Letters, 2018, 20 (8), pp.2420 - 2423. ⟨10.1021/acs.orglett.8b00766⟩
Journal articles hal-01889566v1

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

Elena Zvereva , Javier Segarra-Martí , Marco Marazzi , Johanna Brazard , Artur Nenov
Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩
Journal articles hal-02184642v1
Image document

Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals

Christophe Kahlfuss , Raymond Grüber , Elise Dumont , Guy Royal , Floris Chevallier
Chemistry - A European Journal, 2018, ⟨10.1002/chem.201805017⟩
Journal articles hal-01927373v1

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process

Emmanuelle Bignon , Marco Marazzi , Vanessa Besancenot , Hugo Gattuso , Guillaume Drouot
Scientific Reports, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩
Journal articles hal-01583391v1

Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding

Debora Vilona , David Lachkar , Elise Dumont , Moreno Lelli , Emmanuel Lacôte
Chemistry - A European Journal, 2017, 23 (54), pp.13323 - 13327. ⟨10.1002/chem.201703509⟩
Journal articles hal-01646338v1

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

François Dehez , Hugo Gattuso , Emmanuelle Bignon , Christophe Morell , Elise Dumont
Nucleic Acids Research, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩
Journal articles hal-01518937v1
Image document

Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

Emmanuelle Bignon , Tomáš Dršata , Christophe Morell , Filip Lankaš , Elise Dumont
Nucleic Acids Research, 2017, 45 (4), pp.2188-2195. ⟨10.1093/nar/gkw1253⟩
Journal articles hal-01449663v1

Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity

Emmanuelle Bignon , Chen-Hui Chan , Christophe Morell , Antonio Monari , Jean-Luc Ravanat
Chemistry - A European Journal, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩
Journal articles hal-01646327v1

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity

Hugo Gattuso , Elodie Durand , Emmanuelle Bignon , Christophe Morell , Alexandros G. Georgakilas
Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩
Journal articles hal-01449702v1

Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers

Christophe Kahlfuss , Sandrine Denis-Quanquin , Nathalie Calin , Elise Dumont , Marco Garavelli
Journal of the American Chemical Society, 2016, 138 (46), pp.15234 - 15242. ⟨10.1021/jacs.6b09311⟩
Journal articles hal-01412979v1
Image document

Probing the reactivity of singlet oxygen with purines

Elise Dumont , Raymond Grüber , Emmanuelle Bignon , Christophe Morell , Yohann Moreau
Nucleic Acids Research, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩
Journal articles hal-01271590v1

Radical-induced purine lesion formation is dependent on DNA helical topology

Michael Terzidis , Andreea Prisecaru , Zara Molphy , Niall Barron , Antonio Randazzo
Free Radical Research, 2016, 50 (sup1), pp.S91 - S101. ⟨10.1080/10715762.2016.1244820⟩
Journal articles hal-01896736v1

Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation

Hugo Gattuso , Elise Dumont , Marco Marazzi , Antonio Monari
Physical Chemistry Chemical Physics, 2016, 18 (27), pp.18598 - 18606. ⟨10.1039/c6cp02592g⟩
Journal articles hal-01449676v1

Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix

Elise Dumont , Raymond Grüber , Emmanuelle Bignon , Christophe Morell , Juan Aranda
Chemistry - A European Journal, 2016, 22 (35), pp.12358-12362. ⟨10.1002/chem.201601287⟩
Journal articles hal-01449792v1

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

Hugo Gattuso , Elise Dumont , Christophe Chipot , Antonio Monari , François Dehez
Physical Chemistry Chemical Physics, 2016, 18 (48), pp.33180-33186. ⟨10.1039/C6CP06078A⟩
Journal articles hal-02186080v1
Image document

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

Emmanuelle Bignon , Hugo Gattuso , Christophe Morell , François Dehez , Alexandros G. Georgakilas
Nucleic Acids Research, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩
Journal articles hal-01449647v1

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

Marco Marazzi , Meilani Wibowo , Hugo Gattuso , Elise Dumont , Daniel Roca-Sanjuan
Physical Chemistry Chemical Physics, 2016, 18 (11), pp.7829-7836. ⟨10.1039/C5CP07938A⟩
Journal articles hal-01287926v1

Grafting of Secondary Diolamides onto [P 2 W 15 V 3 O 62 ] 9− Generates Hybrid Heteropoly Acids

David Lachkar , Debora Vilona , Elise Dumont , Moreno Lelli , Emmanuel Lacôte
Angewandte Chemie International Edition, 2016, 55 (20), pp.5961 - 5965. ⟨10.1002/anie.201510954⟩
Journal articles hal-01889542v1

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

Irene Conti , Artur Nenov , Siegfried Höfinger , Salvatore Flavio Altavilla , Ivan Rivalta
Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7291-7302. ⟨10.1039/c4cp05546b⟩
Journal articles hal-01234547v1

Editorial: Radiation-induced and oxidative DNA damages

Antonio Monari , Elise Dumont , Chryssostomos Chatgilialoglu
Frontiers in Chemistry, 2015, 3, ⟨10.3389/fchem.2015.00054⟩
Journal articles hal-02187408v1

Insights into the chemical meanings of the reaction electronic flux

Christophe Morell , Vincent Tognetti , Emmanuelle Bignon , Elise Dumont , Noemi Hernandez-Haro
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩
Journal articles hal-01363815v1

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level

Elise Dumont , Meilani Wibowo , Daniel Roca-Sanjuán , Marco Garavelli , Xavier Assfeld
Journal of Physical Chemistry Letters, 2015, 6, pp.576-580. ⟨10.1021/jz502562d⟩
Journal articles hal-01114786v1

Insights into the Structure of Intrastrand Cross-Link DNA Lesion-Containing Oligonucleotides: G[8–5m]T and G[8–5]C from Molecular Dynamics Simulations

Elise Dumont , Tomáš Dršata , Célia Fonseca Guerra , Filip Lankaš
Biochemistry, 2015, 54 (5), pp.1259-1267. ⟨10.1021/bi501157v⟩
Journal articles hal-01115561v1

Optical Properties of Prodigiosin and Obatoclax. Action Spectroscopy and Theoretical Calculations

Evangeline Drink , Elise Dumont , Nils Aronssohn , Philippe Dugourd , Rodolphe Antoine
Physical Chemistry Chemical Physics, 2015, http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01498k#!divAbstract. ⟨10.1039/C5CP01498K⟩
Journal articles hal-01160097v1

DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions

Raymond Grüber , Élise Dumont
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (3), pp.26. ⟨10.1007/s00214-015-1631-9⟩
Journal articles hal-01234544v1

Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

Elise Dumont , Antonio Monari
Frontiers in Chemistry, 2015, 3, pp.43. ⟨10.3389/fchem.2015.00043⟩
Journal articles hal-01889534v1

Spectral lineshapes in nonlinear electronic spectroscopy

Artur Nenov , Angelo Giussani , Benjamin P. Fingerhut , Ivan Rivalta , Elise Dumont
Physical Chemistry Chemical Physics, 2015, 17 (46), pp.30925-30936. ⟨10.1039/c5cp01167a⟩
Journal articles hal-01246263v1

DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

Emmanuelle Bignon , Hugo Gattuso , Christophe Morell , Elise Dumont , Antonio Monari
Chemistry - A European Journal, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩
Journal articles hal-01186698v1

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

Miquel Huix-Rotllant , Elise Dumont , Nicolas Ferré , Antonio Monari
Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩
Journal articles hal-01234430v1

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

Artur Nenov , Javier Segarra-Martí , Angelo Giussani , Irene Conti , Ivan Rivalta
Faraday Discussions, 2015, 177, pp.345-362. ⟨10.1039/c4fd00175c⟩
Journal articles hal-01234546v1

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

Élise Dumont , Antonio Monari
Journal of Physical Chemistry B, 2015, 119 (2), pp.410-419. ⟨10.1021/jp5088515⟩
Journal articles hal-01114787v1

Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory

Raymond Grüber , Antonio Monari , Elise Dumont
Journal of Physical Chemistry B, 2014, 118 (49), pp.11612-11619. ⟨10.1021/jp508330r⟩
Journal articles hal-01114788v1

Are Dinucleoside Monophosphates Relevant Models for the Study of DNA Intrastrand Cross-Link Lesions? The Example of G[8–5m]T

Julian Garrec , Elise Dumont
Chemical Research in Toxicology, 2014, 27 (7), pp.1282-1293. ⟨10.1021/tx4004616⟩
Journal articles hal-01114965v1

"Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl Q1 radical: a DFT-D screening"

Celine Dupont , C. Patel , J.-L. Ravanat , E. Dumont
Organic & Biomolecular Chemistry, 2013, 11, pp.3038-3045. ⟨10.1039/c3ob40280k⟩
Journal articles hal-00828318v1

Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.

Elise Dumont , Guillaume Pompidor , Anthony d'Aléo , Jean Vicat , Loic Toupet
Physical Chemistry Chemical Physics, 2013, 15 (41), pp.18235-42. ⟨10.1039/c3cp53671h⟩
Journal articles hal-01326128v1

Towards an accurate treatment of σ∗←σ transitions: Moving onto

Élise Dumont , Nicolas Ferré , Antonio Monari
Chemical Physics Letters, 2013, 580, pp.14-20. ⟨10.1016/j.cplett.2013.06.044⟩
Journal articles hal-01115343v1

What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations

C. Patel , Julian Garrec , Celine Dupont , E. Dumont
Biochemistry, 2013, 52 (2), pp.425-431. ⟨10.1021/bi301198h⟩
Journal articles hal-00828536v1

A multidimensional approach to the analysis of chemical shift titration experiments in the frame of a multiple reaction scheme

Anthony d'Aléo , Elise Dumont , Olivier Maury , Nicolas Giraud
Magnetic Resonance in Chemistry, 2013, 51 (10), pp.641-648. ⟨10.1002/mrc.3994⟩
Journal articles hal-01115341v1

Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions

Céline Dupont , Elise Dumont , Denis Jacquemin
Journal of Physical Chemistry A, 2012, 116 (12), pp.3237-3246. ⟨10.1021/jp211875r⟩
Journal articles hal-00865317v1

One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: From diethyldichalcogens to Grx3-like selenopeptides

Elise Dumont
International Journal of Quantum Chemistry Symposium, 2012, 112 (8), pp.2018-2029. ⟨10.1002/qua.23233⟩
Journal articles hal-01115359v1

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

Julian Garrec , Chandan Patel , Ursula Rothlisberger , Elise Dumont
Journal of the American Chemical Society, 2012, 134 (4), pp.2111-2119. ⟨10.1021/ja2084042⟩
Journal articles hal-01115345v1

Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions

Élise Dumont , Nicolas Ferré
Journal of Physical Chemistry B, 2011, 115 (20), pp.6776-6783. ⟨10.1021/jp2021566⟩
Journal articles hal-01104310v1

Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation

Elise Dumont , Carine Michel , Philippe Sautet
ChemPhysChem, 2011, 12 (14), pp.2596-2603. ⟨10.1002/cphc.201100336⟩
Journal articles hal-01121423v1

Burrowing and subsurface locomotion in anguilliform fish: behavioral specializations and mechanical constraints

A. Herrel , H. Choi , E. Dumont , N. de Schepper , B. Vanhooydonck
Journal of Experimental Biology, 2011, 214 (8), pp.1379-1385. ⟨10.1242/jeb.051185⟩
Journal articles hal-02436092v1

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems

Élise Dumont , Adele D. Laurent , Xavier Assfeld , Denis Jacquemin
Chemical Physics Letters, 2011, 501 (4-6), pp.245-251. ⟨10.1016/j.cplett.2010.11.062⟩
Journal articles hal-01116173v1

Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections

Céline Dupont , Chandan Patel , Elise Dumont
Journal of Physical Chemistry B, 2011, 115 (50), pp.15138-15144. ⟨10.1021/jp209074q⟩
Journal articles hal-01115361v1

Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds

Elise Dumont , Pierre-Francois Loos , Adele D. Laurent , Xavier Assfeld
International Journal of Quantum Chemistry Symposium, 2010, 110 (3), pp.513-523. ⟨10.1002/qua.22072⟩
Journal articles hal-01116181v1

Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption

Elise Dumont , Adele D. Laurent , Xavier Assfeld
Journal of Physical Chemistry Letters, 2010, 1 (2), pp.581-586. ⟨10.1021/jz900214e⟩
Journal articles hal-01116178v1

Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks

Pierre-François Loos , Elise Dumont , Adele D. Laurent , Xavier Assfeld
Chemical Physics Letters, 2009, 475 (1-3), pp.120-123. ⟨10.1016/j.cplett.2009.05.041⟩
Journal articles hal-01116187v1

How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide

Inacrist Geronimo , Nicolas Chéron , Paul Fleurat-Lessard , Élise Dumont
Chemical Physics Letters, 2009, 481 (4-6), pp.173-179. ⟨10.1016/j.cplett.2009.09.079⟩
Journal articles hal-01116184v1

Built to bite: cranial design and function in the wrinkle-faced bat

E. Dumont , A. Herrel , R. Medellã­n , J. Vargas-Contreras , S. Santana
Australian Journal of Zoology, 2009, 279 (4), pp.329-337. ⟨10.1111/j.1469-7998.2009.00618.x⟩
Journal articles hal-02435662v1

Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein

Élise Dumont , Adele D. Laurent , Pierre-François Loos , Xavier Assfeld
Journal of Chemical Theory and Computation, 2009, 5 (6), pp.1700-1708. ⟨10.1021/ct900093h⟩
Journal articles hal-01116191v1

Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation

Elise Dumont , Pierre-François Loos , Adele D. Laurent , Xavier Assfeld
Journal of Chemical Theory and Computation, 2008, 4 (8), pp.1171-1173. ⟨10.1021/ct800161m⟩
Journal articles hal-01116239v1

Factors Governing Electron Capture by Small Disulfide Loops in Two-Cysteine Peptides

Élise Dumont , Pierre-François Loos , Xavier Assfeld
Journal of Physical Chemistry B, 2008, 112 (43), pp.13661-13669. ⟨10.1021/jp806465e⟩
Journal articles hal-01116240v1

Electron-Triggered Metamorphism Applied to Spin-State Switching

Christophe Bucher , Shaymaa Al Shehimy , Orsola Baydoun , Elise Dumont , Denis Frath
73rd Annual Meeting of the International Society of Electrochemistry, Sep 2022, Online Meeting, China
Conference papers hal-03870627v1

Electron-Triggered Spin State Switching in a Viologen-Substituted Nickel Porphyrin

Shaymaa Al Shehimy , Orsola Baydoun , Elise Dumont , Denis Frath , Floris Chevallier
International Conference on   Porphyrins and Phthalocyanines (ICPP), Jul 2022, Madrid, Spain
Conference papers hal-03870587v1

Electron-Triggered Metamorphism in Metal-Organic Architectures : From Responsive Self-Assembled Materials to Spin-State Switching

Shaymaa Al Shehimy , Orsola Baydoun , Elise Dumont , Denis Frath , Floris Chevallier
journées scientifiques de l’Association Française de Magnétisme Moléculaire JAM2 2022, Nov 2022, Dourdan, France
Conference papers hal-03870642v1

Photoinduced Electron Transfer as a Trigger for Molecular and Supramolecular Metamorphism

Shagor Chowdhury , Christophe Kahlfuss , Vivien Andrieux , Clément Roizard , Shaymaa Al Shehimy
6th International Workshops on Nano and Bio-Photonics (IWNBP), Sep 2022, Evian, France
Conference papers hal-03828307v1

Electron-Triggered Metamorphism in Adaptative Supramolecular Polymers

Christophe Kahlfuss , Elise Dumont , Eric Saint-Aman , Youssef Nassar , Shaymaa Al-Shehimy
Current Trends in Electrochemistry; First French-Spanish Worshop on Electrochemistry-, Jun 2021, Paris, France
Conference papers hal-03435811v1

Coordination-induced Spin State Switching in Redox-responsive Viologen-based Metalloporphyrins

Shaymaa Al-Shehimy , Elise Dumont , Denis Frath , Floris Chevallier , Christophe Bucher
journée Scientifiques du GDR MAPYRO (Macrocycles Pyrroliques), May 2021, web meeting, France
Conference papers hal-03435816v1

Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Supramolecular Polymers

Christophe Bucher , Shagor Chowdhury , Christophe Kahlfuss , Youssef Nassar , Shaymaa Al-Shehimy
239th ECS Meeting, May 2021, Chicago, France
Conference papers hal-03435824v1

Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes

Shaymaa Al-Shehimy , Lhoussain Khrouz , Elise Dumont , Denis Frath , Floris Chevallier
Gecom-Concoord Webinaire, Jul 2021, Webinaire, France
Conference papers hal-03441972v1

Viologen π-Dimerization as a Trigger for Metamorphism in Supramolecular Stimuli-Responsive Materials

Denis Frath , Thomas Gibaud , Shagor Chowdhury , Christophe Kahlfuss , Clément Roizard
The 6th Edition of the Smart Materials and Surfaces - SMS 2021 Conference, Oct 2021, Milan, Italy
Conference papers hal-03421044v1

Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes

Shaymaa Al-Shehimy , Lhoussain Khrouz , Elise Dumont , Denis Frath , Floris Chevallier
Journée du Groupement d'Etude en Recherche PhotoElectroStimulation, Oct 2021, Paris-Saclay, France
Conference papers hal-03441946v1

Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes

Shaymaa Al-Shehimy , Elise Dumont , Denis Frath , Floris Chevallier , Christophe Bucher
Journée Webinaire de la section Rhône-Alpes de la Société Chimique de France, Jan 2021, Webinaire, France
Conference papers hal-03441965v1

Stimuli-Responsive Supramolecular Assembly Involving Cucurbit[8]uril and Porphyrin-based Tectons

Shagor Chowdhury , Laure Guy , Denis Frath , Floris Chevallier , Elise Dumont
IIèmes Journées annuelles du GDR Photo & Electro Stimulation, Jan 2020, Angers, France
Conference papers hal-03033577v1

Photo/Redox Control of π-Dimerization as a Trigger for Molecular and Supramolecular Metamorphism

Denis Frath , Thomas Gibaud , Clément Roizard , Shagor Chowdhury , Youssef Nassar
NanoSynergetics Workshop - 9th International Symposium On Photochromism (ISOP), Sep 2019, Paris, France
Conference papers hal-02301752v1

Computational insights into DNA lesions: sequence effects in and out of the nucleosome

Emmanuelle Bignon , Elise Dumont
Network analysis to elucidate natural system dynamics, diversity and performance - CECAM workshop, May 2019, Lyon, France
Conference papers hal-02308301v1

Mapping DNA-Photosensitizers Interaction In and Out the Nucleosome

Elise Dumont
Molecular and materials simulation at the turn of the decade: celebrating 50 years of CECAM, Sep 2019, Lausanne, Switzerland
Conference papers hal-02308281v1

Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals

Shagor Chowdhury , Christophe Kahlfuss , Denis Frath , Floris Chevallier , Elise Dumont
GECOM CONCOORD 2019, May 2019, Erquy, France
Conference papers hal-03033484v1

Structure and reactivity of complex DNA lesions: clustered abasic sites as a case study

Emmanuelle Bignon , Christophe Morell , Elise Dumont
21e congrès du GGMM, Apr 2019, Nice, France
Conference papers hal-02308222v1

Mapping DNA lesions in and out the nucleosome: insights from molecular dynamics simulations

Elise Dumont
3rd Workshop on DNA Damage and Repair (DNADNR): Chemistry, Biology, and Medicine, Sep 2019, Valencia, Spain
Conference papers hal-02308329v1

Molecular dynamics insights for DNA lesions in oligonucleotides and nucleosomal DNA

Emmanuelle Bignon , Elise Dumont
Huitième réunion annuelle du GdR Architecture et Dynamique Nucléaires (ADN), Mar 2019, Lyon, France
Conference papers hal-02124544v1

Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications

Chen-Hui Chan , Elise Dumont , David Loffreda
Colloque du GDR SOLVATE, Feb 2019, Lyon, France
Conference papers hal-02120241v1

QM/MM investigations of DNA lesions: what can we learn so far ?

Elise Dumont
19th deMon developers workshop, May 2019, Fréjus, France
Conference papers hal-02308256v1

Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications

Chen-Hui Chan , Elise Dumont , David Loffreda
Colloque du GDR NanOperando, Nov 2018, Lyon, France
Conference papers hal-02120238v1

Probing the mechanistic pathways and structural aftermaths of complex DNA lesions

Elise Dumont
BIO2018 Congress and 51st Meeting of the Polish Biochemical Society, Sep 2018, Gdansk, Poland
Conference papers hal-02061517v1

Dynamique des lésions de l'ADN

Elise Dumont
XVIèmes Rencontres des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France
Conference papers hal-02061604v1

Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications

Chen-Hui Chan , Elise Dumont , David Loffreda
DocScilor, Jun 2017, Nancy,, France
Conference papers hal-02120243v1

Molecular dynamics investigation of DNA tandem lesions repair

Elise Dumont
FemEx 2017, Jun 2017, Putten, Netherlands
Conference papers hal-01726406v1

Modelling the structure and triplet-triplet energy transfer of the 6-4 photoproduct

Emmanuelle Bignon , Hugo Gattuso , Christophe Morell , Antonio Monari , Elise Dumont
Joint Congress of the French and Italian Photochemists and Photobiologists 2016, Sep 2016, Bari, Italy
Conference papers hal-01488339v1

Modélisation de structures d'ADN endommagé : un microscope computationnel

Emmanuelle Bignon , Raymond Grüber , Elise Dumont , Christophe Morell , Jean-Luc Ravanat
Forum de la recherche en cancérologie Rhône-Alpes Auvergne, Mar 2016, Lyon, France
Conference papers hal-01297487v1

MODELLING THE INTERSTRAND CROSS-LINKS IMPACT ON DNA STRUCTURE

Emmanuelle Bignon , Tomáš Dršata , Elise Dumont , Christophe Morell , Filip Lankaš
14th International Workshop on Radiation Damage to DNA, Mar 2016, Melbourne, Australia
Conference papers hal-01490046v1

Probing the reactivity underpinning DNA lesions by multiscale simulations

Elise Dumont
14th International Workshop on Radiation Damage to DNA, Mar 2016, Melbourne, Australia
Conference papers hal-01490041v1

Abasic Sites Impact on DNA Structure and Interstrand Cross-Links Generation Modelling

Emmanuelle Bignon , Christophe Morell , Elise Dumont
COST Action CM1201 : Biomimetic Radical Chemistry & ClicGene , Mar 2016, Grenoble, France
Conference papers hal-01490054v1

Multi-scale simulations of complex oxidatively-generated DNA lesions: reactivity and structure.

Elise Dumont , Chandan Patel , Julian Garrec
9th Congress on Electronic Structure: Principles and Applications (ESPA), Jul 2014, Badajoz, Spain
Conference papers hal-02061507v1
Image document

DNA Photodamage and Repair: Computational Photobiology in Action

Antonio Francés-Monerris , Natacha Gillet , Elise Dumont , Antonio Monari
QM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.293-332, 2020, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_7⟩
Book sections hal-03424121v1