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Elise Dumont

123
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Researcher identifiers

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

Reactivity of singlet oxygen with DNA, an update

Jean-Luc Ravanat , Elise Dumont
Photochemistry and Photobiology, In press, ⟨10.1111/php.13581⟩
Journal articles hal-03512824v1
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Ni-Centered Coordination-Induced Spin-State Switching Triggered by Electrical Stimulation

Shaymaa Al Shehimy , Orsola Baydoun , Sandrine Denis-Quanquin , Jean-Christophe Mulatier , Lhoussain Khrouz et al.
Journal of the American Chemical Society, 2022, 144 (39), pp.17955-17965. ⟨10.1021/jacs.2c07196⟩
Journal articles hal-03855661v1
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Synthesis and Electrochemistry of Free-Base Porphyrins Bearing Trifluoromethyl meso-Substituents

Shaymaa Al Shehimy , Denis Frath , Elise Dumont , Floris Chevallier , Christophe Bucher et al.
ChemElectroChem, 2022, 9 (5), ⟨10.1002/celc.202101604⟩
Journal articles hal-03798363v1
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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
Journal of Chemical Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩
Journal articles hal-03423537v1
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Electron-Triggered Metamorphism in Palladium-Driven Self-Assembled Architectures

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

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 , François Riobé , Olivier Maury et al.
Physical Chemistry Chemical Physics, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩
Journal articles hal-03648946v1
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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 et al.
Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩
Journal articles hal-03326585v1
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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 et al.
Physical Chemistry Chemical Physics, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩
Journal articles hal-03372877v1
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Organo-polyoxometalate-Based Hydrogen-Bond Catalysis

Debora Vilona , Moreno Lelli , Elise Dumont , Emmanuel Lacôte
Chemistry - A European Journal, inPress
Journal articles hal-03376764v1
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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 et al.
Nanoscale, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩
Journal articles hal-03590673v1

Synthesis and Properties of Higher Nuclearity Polyazanes

Maurice Médebielle , Thomas Criton , Debora Vilona , Guy Jacob , Elise Dumont et al.
Chemistry - A European Journal, 2021, 27 (11), pp.3670-3674. ⟨10.1002/chem.202004830⟩
Journal articles hal-03450809v1
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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 et al.
Radiation Physics and Chemistry, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩
Journal articles hal-03029595v1
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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 et al.
Eur.Phys.J.Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩
Journal articles hal-03186180v1
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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 et al.
Journal of Physical Chemistry B, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩
Journal articles hal-03407511v1
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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 et al.
Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩
Journal articles hal-03279410v1
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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 et al.
Inorganic Chemistry, 2021, 60 (20), pp.15208-15214. ⟨10.1021/acs.inorgchem.1c01635⟩
Journal articles hal-03407486v1
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Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C

Alessio Bartocci , Natacha Gillet , Tao Jiang , Florence Szczepaniak , Elise Dumont et al.
Journal of Physical Chemistry B, 2020, 124 (50), pp.11371-11378. ⟨10.1021/acs.jpcb.0c08482⟩
Journal articles hal-03424089v1
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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 et al.
Radiation Physics and Chemistry, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩
Journal articles hal-02498384v1
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Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles

Chen-Hui Chan , Floriane Poignant , Michael Beuve , Elise Dumont , David Loffreda et al.
Journal of Physical Chemistry Letters, 2020, pp.2717-2723. ⟨10.1021/acs.jpclett.0c00300⟩
Journal articles hal-02519412v1
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Nucleosomal embedding reshapes the dynamics of abasic sites

Emmanuelle Bignon , Victor Claerbout , Tao Jiang , Christophe Morell , Natacha Gillet et al.
Scientific Reports, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩
Journal articles hal-03157466v1
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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 et al.
Macromolecules, 2020, 53 (21), pp.9264-9278. ⟨10.1021/acs.macromol.0c01518⟩
Journal articles hal-03033204v1
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The dark side of disulfide-based dynamic combinatorial chemistry

Benjamin Ourri , Laurent Vial , Mélissa Dumartin , Jean Septavaux , Marion Donnier-Maréchal et al.
Chemical Science, 2020, 11 (31), pp.8151-8156. ⟨10.1039/D0SC02399J⟩
Journal articles hal-02995793v1
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Synthesis and Properties of Higher Nuclearity Polyazanes

Thomas Criton , Debora Vilona , Guy Jacob , Maurice Médebielle , Elise Dumont et al.
Chemistry - A European Journal, 2020
Journal articles hal-03089670v1
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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 et al.
Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩
Journal articles hal-03157488v1

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
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A Halogen-Bond Donor Catalyst for Templated Macrocyclization

Kevin Guillier , Elsa Caytan , Vincent Dorcet , Florence Mongin , Elise Dumont et al.
Angewandte Chemie International Edition, 2019, 58 (42), pp.14940-14943. ⟨10.1002/anie.201908317⟩
Journal articles hal-02303400v1
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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 et al.
Electrochimica Acta, 2019, 316, pp.79-92. ⟨10.1016/j.electacta.2019.05.077⟩
Journal articles hal-02146626v1
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A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime

Chen-Hui Chan , Floriane Poignant , Michael Beuve , Elise Dumont , David Loffreda et al.
Journal of Physical Chemistry Letters, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩
Journal articles hal-02057656v1
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Dynamic Molecular Metamorphism Involving Palladium-Assisted Dimerization of π-Cation Radicals

Christophe Kahlfuss , Raymond Grüber , Elise Dumont , Guy Royal , Floris Chevallier et al.
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

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 et al.
Chemistry - A European Journal, 2018, 24 (39), pp.9739-9746. ⟨10.1002/chem.201802172⟩
Journal articles hal-01823476v1
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Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals

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

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 et al.
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 et al.
Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩
Journal articles hal-02184642v1

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 et al.
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩
Journal articles hal-01889513v1

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

Hong Zhang , Hugo Gattuso , Elise Dumont , Wensheng Cai , Antonio Monari et al.
Molecules, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩
Journal articles hal-02184614v1
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Wetting the lock and key enthalpically favours polyelectrolyte binding

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

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 et al.
Chemical Science, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩
Journal articles hal-01981143v1

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

Emmanuelle Bignon , Marco Marazzi , Vanessa Besancenot , Hugo Gattuso , Guillaume Drouot et al.
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 et al.
Chemistry - A European Journal, 2017, 23 (54), pp.13323 - 13327. ⟨10.1002/chem.201703509⟩
Journal articles hal-01646338v1

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 et al.
Chemistry - A European Journal, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩
Journal articles hal-01646327v1
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Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

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

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

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

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

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

Probing the reactivity of singlet oxygen with purines

Elise Dumont , Raymond Grüber , Emmanuelle Bignon , Christophe Morell , Yohann Moreau et al.
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 et al.
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

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 et al.
Angewandte Chemie International Edition, 2016, 55 (20), pp.5961 - 5965. ⟨10.1002/anie.201510954⟩
Journal articles hal-01889542v1
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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 et al.
Nucleic Acids Research, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩
Journal articles hal-01449647v1

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

Elise Dumont , Raymond Grüber , Emmanuelle Bignon , Christophe Morell , Juan Aranda et al.
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 et al.
Physical Chemistry Chemical Physics, 2016, 18 (48), pp.33180-33186. ⟨10.1039/C6CP06078A⟩
Journal articles hal-02186080v1

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 et al.
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 et al.
Journal of the American Chemical Society, 2016, 138 (46), pp.15234 - 15242. ⟨10.1021/jacs.6b09311⟩
Journal articles hal-01412979v1

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

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 et al.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩
Journal articles hal-01363815v1

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 et al.
Faraday Discussions, 2015, 177, pp.345-362. ⟨10.1039/c4fd00175c⟩
Journal articles hal-01234546v1

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

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

Spectral lineshapes in nonlinear electronic spectroscopy

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

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

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 et al.
Chemistry - A European Journal, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩
Journal articles hal-01186698v1

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 et al.
Physical Chemistry Chemical Physics, 2015, 17 (11), pp.7291-7302. ⟨10.1039/c4cp05546b⟩
Journal articles hal-01234547v1

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

Elise Dumont , Meilani Wibowo , Daniel Roca-Sanjuán , Marco Garavelli , Xavier Assfeld et al.
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 et al.
Physical Chemistry Chemical Physics, 2015, http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01498k#!divAbstract. ⟨10.1039/C5CP01498K⟩
Journal articles hal-01160097v1

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

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

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

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

"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 et al.
Physical Chemistry Chemical Physics, 2013, 15 (41), pp.18235-42. ⟨10.1039/c3cp53671h⟩
Journal articles hal-01326128v1

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

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

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

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

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

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

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

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

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

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

E. Dumont , A. Herrel , R. Medellã­n , J. Vargas-Contreras , S. Santana et al.
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

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

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

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

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

Electron-Triggered Metamorphism Applied to Spin-State Switching

Christophe Bucher , Shaymaa Al Shehimy , Orsola Baydoun , Elise Dumont , Denis Frath et al.
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 et al.
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 et al.
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 et al.
6th International Workshops on Nano and Bio-Photonics (IWNBP), Sep 2022, Evian, France
Conference papers hal-03828307v1

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

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

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

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

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

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

Electron-Triggered Metamorphism in Adaptative Supramolecular Polymers

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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
Colloque du GDR NanOperando, Nov 2018, Lyon, France
Conference papers hal-02120238v1

Molecular dynamics investigation of DNA tandem lesions repair

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

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

Modélisation de structures d'ADN endommagé : un microscope computationnel

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

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

MODELLING THE INTERSTRAND CROSS-LINKS IMPACT ON DNA STRUCTURE

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

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

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

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

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