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116

CV - Elise Dumont


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 


Journal articles86 documents

  • Jean-Luc Ravanat, Elise Dumont. Reactivity of singlet oxygen with DNA, an update. Photochemistry and Photobiology, Wiley, In press, ⟨10.1111/php.13581⟩. ⟨hal-03512824⟩
  • Emmanuelle Bignon, Natacha Gillet, Chen-Hui Chan, Tao Jiang, Antonio Monari, et al.. Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning. Computational and Structural Biotechnology Journal, Elsevier, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩. ⟨hal-03326585⟩
  • Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, et al.. Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩. ⟨hal-03372877⟩
  • Debora Vilona, Moreno Lelli, Elise Dumont, Emmanuel Lacôte. Organo-polyoxometalate-Based Hydrogen-Bond Catalysis. Chemistry - A European Journal, Wiley-VCH Verlag, In press. ⟨hal-03376764⟩
  • Marco Deiana, Maëlle Mosser, Tangui Le Bahers, Elise Dumont, Marta Dudek, et al.. Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures. Nanoscale, Royal Society of Chemistry, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩. ⟨hal-03590673⟩
  • Maurice Médebielle, Thomas Criton, Debora Vilona, Guy Jacob, Elise Dumont, et al.. Synthesis and Properties of Higher Nuclearity Polyazanes. Chemistry - A European Journal, Wiley-VCH Verlag, 2021, 27 (11), pp.3670-3674. ⟨10.1002/chem.202004830⟩. ⟨hal-03450809⟩
  • Floriane Poignant, Hela Charfi, Chen-Hui Chan, Elise Dumont, David Loffreda, et al.. Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost. Radiation Physics and Chemistry, Elsevier, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩. ⟨hal-03029595⟩
  • Ricardo Ramos, Floriane Poignant, Chen-Hui Chan, A. Ipatov, B. Gervais, et al.. Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields. Eur.Phys.J.Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩. ⟨hal-03186180⟩
  • Amandine Roux, Romain Talon, Zaynab Alsalman, Sylvain Engilberge, Anthony d' Aléo, et al.. Influence of divalent cations in the protein crystallization process assisted by lanthanide-based additives. Inorganic Chemistry, American Chemical Society, 2021, 60 (20), pp.15208-15214. ⟨10.1021/acs.inorgchem.1c01635⟩. ⟨hal-03407486⟩
  • Emmanuelle Bignon, Natacha Gillet, Tao Jiang, Christophe Morell, Elise Dumont. A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle. Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩. ⟨hal-03279410⟩
  • Laura Abad Galán, José M Andrés Castán, Clément Dalinot, Pablo Simón Marqués, Joachim Galiana, et al.. Exploring the Concept of Dimerization-Induced Inter System Crossing: at the Origins of Spin-Orbit Coupling Selection Rules. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩. ⟨hal-03407511⟩
  • Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, François Riobé, Olivier Maury, et al.. Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩. ⟨hal-03648946⟩
  • Christophe Kahlfuss, Shagor Chowdhury, Adérito Fins Carreira, Raymond Grüber, Elise Dumont, et al.. Electron-Triggered Metamorphism in Palladium-Driven Self-Assembled Architectures. Inorganic Chemistry, American Chemical Society, 2021, 60 (6), pp.3543-3555. ⟨10.1021/acs.inorgchem.0c02365⟩. ⟨hal-03206835⟩
  • Natacha Gillet, Alessio Bartocci, Elise Dumont. Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (13), pp.135103. ⟨10.1063/5.0041332⟩. ⟨hal-03423537⟩
  • Chen-Hui Chan, Floriane Poignant, Michael Beuve, Elise Dumont, David Loffreda. Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles. Journal of Physical Chemistry Letters, American Chemical Society, 2020, pp.2717-2723. ⟨10.1021/acs.jpclett.0c00300⟩. ⟨hal-02519412⟩
  • Caroline Arnoux, Tatsuki Konishi, Emma van Elslande, Eric-Aimé Poutougnigni, Jean-Christophe Mulatier, et al.. Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Toward High-Resolution Photoresist with Improved Sensitivity. Macromolecules, American Chemical Society, 2020, 53 (21), pp.9264-9278. ⟨10.1021/acs.macromol.0c01518⟩. ⟨hal-03033204⟩
  • Emmanuelle Bignon, Victor Claerbout, Tao Jiang, Christophe Morell, Natacha Gillet, et al.. Nucleosomal embedding reshapes the dynamics of abasic sites. Scientific Reports, Nature Publishing Group, 2020, 10 (1), pp.17314. ⟨10.1038/s41598-020-73997-y⟩. ⟨hal-03157466⟩
  • Benjamin Ourri, Laurent Vial, Mélissa Dumartin, Jean Septavaux, Marion Donnier-Maréchal, et al.. The dark side of disulfide-based dynamic combinatorial chemistry. Chemical Science , The Royal Society of Chemistry, 2020, 11 (31), pp.8151-8156. ⟨10.1039/D0SC02399J⟩. ⟨hal-02995793⟩
  • Thomas Criton, Debora Vilona, Guy Jacob, Maurice Médebielle, Elise Dumont, et al.. Synthesis and Properties of Higher Nuclearity Polyazanes. Chemistry - A European Journal, Wiley-VCH Verlag, 2020. ⟨hal-03089670⟩
  • Eva Matoušková, Emmanuelle Bignon, Victor Claerbout, Tomáš Dršata, Natacha Gillet, et al.. Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩. ⟨hal-03157488⟩
  • Floriane Poignant, Hela Charfi, Chen-Hui Chan, Elise Dumont, David Loffreda, et al.. Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost. Radiation Physics and Chemistry, Elsevier, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩. ⟨hal-02498384⟩
  • Alessio Bartocci, Natacha Gillet, Tao Jiang, Florence Szczepaniak, Elise Dumont. Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C. Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (50), pp.11371-11378. ⟨10.1021/acs.jpcb.0c08482⟩. ⟨hal-03424089⟩
  • Shagor Chowdhury, Youssef Nassar, Laure Guy, Denis Frath, Floris Chevallier, et al.. Photo/Redox-Responsive 2D-Supramolecular Assembly Involving Cucurbit[8]uril and a Star-Shaped Porphyrin Tecton. Electrochimica Acta, Elsevier, 2019, 316, pp.79-92. ⟨10.1016/j.electacta.2019.05.077⟩. ⟨hal-02146626⟩
  • Chen-Hui Chan, Floriane Poignant, Michael Beuve, Elise Dumont, David Loffreda. A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩. ⟨hal-02057656⟩
  • Chen-Hui Chan, Antonio Monari, Jean-Luc Ravanat, Elise Dumont. Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (42), pp.23418-23424. ⟨10.1039/C9CP04708E⟩. ⟨hal-02311522⟩
  • Christophe Kahlfuss, Raymond Grüber, Elise Dumont, Guy Royal, Floris Chevallier, et al.. Dynamic Molecular Metamorphism Involving Palladium-Assisted Dimerization of π-Cation Radicals. Chemistry - A European Journal, Wiley-VCH Verlag, 2019, 25 (6), pp.1573-1580. ⟨10.1002/chem.201805017⟩. ⟨hal-02102401⟩
  • Kevin Guillier, Elsa Caytan, Vincent Dorcet, Florence Mongin, Elise Dumont, et al.. A Halogen-Bond Donor Catalyst for Templated Macrocyclization. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2019, 58 (42), pp.14940-14943. ⟨10.1002/anie.201908317⟩. ⟨hal-02303400⟩
  • Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, et al.. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences , Springer, 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩. ⟨hal-02184642⟩
  • Christophe Kahlfuss, Raymond Grüber, Elise Dumont, Guy Royal, Floris Chevallier, et al.. Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals. Chemistry - A European Journal, Wiley-VCH Verlag, 2018, ⟨10.1002/chem.201805017⟩. ⟨hal-01927373⟩
  • Marion Donnier-Marechal, Jean Septavaux, Emeric Jeamet, Alexandre Héloin, Florent Perret, et al.. Diastereoselective Synthesis of a Dyn[3]arene with Distinct Binding Behaviors toward Linear Biogenic Polyamines. Organic Letters, American Chemical Society, 2018, 20 (8), pp.2420 - 2423. ⟨10.1021/acs.orglett.8b00766⟩. ⟨hal-01889566⟩
  • Hong Zhang, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, et al.. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA. Molecules, MDPI, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩. ⟨hal-02184614⟩
  • Javier Segarra-Martí, Elena Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, et al.. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩. ⟨hal-01889513⟩
  • Emeric Jeamet, Jean Septavaux, Alexandre Héloin, Marion Donnier-Marechal, Melissa Dumartin, et al.. Wetting the lock and key enthalpically favours polyelectrolyte binding. Chemical Science , The Royal Society of Chemistry, 2018, 10, pp.277-283. ⟨10.1039/C8SC02966K⟩. ⟨hal-01917669⟩
  • Antonio Francés-Monerris, Hugo Gattuso, Daniel Roca-Sanjuán, Iñaki Tuñón, Marco Marazzi, et al.. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA. Chemical Science , The Royal Society of Chemistry, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩. ⟨hal-01981143⟩
  • Sylvain Engilberge, François Riobé, Tristan Wagner, Sebastiano Di Pietro, Cécile Breyton, et al.. Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography. Chemistry - A European Journal, Wiley-VCH Verlag, 2018, 24 (39), pp.9739-9746. ⟨10.1002/chem.201802172⟩. ⟨hal-01823476⟩
  • Emmanuelle Bignon, Chen-Hui Chan, Christophe Morell, Antonio Monari, Jean-Luc Ravanat, et al.. Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23 (52), pp.12845-12852. ⟨10.1002/chem.201702065⟩. ⟨hal-01646327⟩
  • Debora Vilona, David Lachkar, Elise Dumont, Moreno Lelli, Emmanuel Lacôte. Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding. Chemistry - A European Journal, Wiley-VCH Verlag, 2017, 23 (54), pp.13323 - 13327. ⟨10.1002/chem.201703509⟩. ⟨hal-01646338⟩
  • François Dehez, Hugo Gattuso, Emmanuelle Bignon, Christophe Morell, Elise Dumont, et al.. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research, Oxford University Press, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩. ⟨hal-01518937⟩
  • Emmanuelle Bignon, Tomáš Dršata, Christophe Morell, Filip Lankaš, Elise Dumont. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research, Oxford University Press, 2017, 45 (4), pp.2188-2195. ⟨10.1093/nar/gkw1253⟩. ⟨hal-01449663⟩
  • Emmanuelle Bignon, Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Guillaume Drouot, et al.. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process . Scientific Reports, Nature Publishing Group, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩. ⟨hal-01583391⟩
  • David Lachkar, Debora Vilona, Elise Dumont, Moreno Lelli, Emmanuel Lacôte. Grafting of Secondary Diolamides onto [P 2 W 15 V 3 O 62 ] 9− Generates Hybrid Heteropoly Acids. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2016, 55 (20), pp.5961 - 5965. ⟨10.1002/anie.201510954⟩. ⟨hal-01889542⟩
  • Michael Terzidis, Andreea Prisecaru, Zara Molphy, Niall Barron, Antonio Randazzo, et al.. Radical-induced purine lesion formation is dependent on DNA helical topology. Free Radical Research, Taylor & Francis, 2016, 50 (sup1), pp.S91 - S101. ⟨10.1080/10715762.2016.1244820⟩. ⟨hal-01896736⟩
  • Hugo Gattuso, Elise Dumont, Marco Marazzi, Antonio Monari. Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (27), pp.18598 - 18606. ⟨10.1039/c6cp02592g⟩. ⟨hal-01449676⟩
  • Hugo Gattuso, Elise Dumont, Christophe Chipot, Antonio Monari, François Dehez. Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (48), pp.33180-33186. ⟨10.1039/C6CP06078A⟩. ⟨hal-02186080⟩
  • Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Juan Aranda, et al.. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (35), pp.12358-12362. ⟨10.1002/chem.201601287⟩. ⟨hal-01449792⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, François Dehez, Alexandros G. Georgakilas, et al.. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research, Oxford University Press, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩. ⟨hal-01449647⟩
  • Christophe Kahlfuss, Sandrine Denis-Quanquin, Nathalie Calin, Elise Dumont, Marco Garavelli, et al.. Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers. Journal of the American Chemical Society, American Chemical Society, 2016, 138 (46), pp.15234 - 15242. ⟨10.1021/jacs.6b09311⟩. ⟨hal-01412979⟩
  • Hugo Gattuso, Elodie Durand, Emmanuelle Bignon, Christophe Morell, Alexandros G. Georgakilas, et al.. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩. ⟨hal-01449702⟩
  • Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Yohann Moreau, et al.. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research, Oxford University Press, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩. ⟨hal-01271590⟩
  • Marco Marazzi, Meilani Wibowo, Hugo Gattuso, Elise Dumont, Daniel Roca-Sanjuan, et al.. Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (11), pp.7829-7836. ⟨10.1039/C5CP07938A⟩. ⟨hal-01287926⟩
  • Élise Dumont, Antonio Monari. Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug. Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (2), pp.410-419. ⟨10.1021/jp5088515⟩. ⟨hal-01114787⟩
  • Artur Nenov, Javier Segarra-Martí, Angelo Giussani, Irene Conti, Ivan Rivalta, et al.. Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations. Faraday Discussions, Royal Society of Chemistry, 2015, 177, pp.345-362. ⟨10.1039/c4fd00175c⟩. ⟨hal-01234546⟩
  • Miquel Huix-Rotllant, Elise Dumont, Nicolas Ferré, Antonio Monari. Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open. Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩. ⟨hal-01234430⟩
  • Artur Nenov, Angelo Giussani, Benjamin P. Fingerhut, Ivan Rivalta, Elise Dumont, et al.. Spectral lineshapes in nonlinear electronic spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (46), pp.30925-30936. ⟨10.1039/c5cp01167a⟩. ⟨hal-01246263⟩
  • Elise Dumont, Antonio Monari. Understanding DNA under oxidative stress and sensitization: the role of molecular modeling. Frontiers in Chemistry, Frontiers Media, 2015, 3, pp.43. ⟨10.3389/fchem.2015.00043⟩. ⟨hal-01889534⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Elise Dumont, Antonio Monari. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩. ⟨hal-01186698⟩
  • Elise Dumont, Tomáš Dršata, Célia Fonseca Guerra, Filip Lankaš. 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. Biochemistry, American Chemical Society, 2015, 54 (5), pp.1259-1267. ⟨10.1021/bi501157v⟩. ⟨hal-01115561⟩
  • Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld, et al.. Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6, pp.576-580. ⟨10.1021/jz502562d⟩. ⟨hal-01114786⟩
  • Evangeline Drink, Elise Dumont, Nils Aronssohn, Philippe Dugourd, Rodolphe Antoine, et al.. Optical Properties of Prodigiosin and Obatoclax. Action Spectroscopy and Theoretical Calculations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01498k#!divAbstract. ⟨10.1039/C5CP01498K⟩. ⟨hal-01160097⟩
  • Irene Conti, Artur Nenov, Siegfried Höfinger, Salvatore Flavio Altavilla, Ivan Rivalta, et al.. Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (11), pp.7291-7302. ⟨10.1039/c4cp05546b⟩. ⟨hal-01234547⟩
  • Antonio Monari, Elise Dumont, Chryssostomos Chatgilialoglu. Editorial: Radiation-induced and oxidative DNA damages. Frontiers in Chemistry, Frontiers Media, 2015, 3, ⟨10.3389/fchem.2015.00054⟩. ⟨hal-02187408⟩
  • Christophe Morell, Vincent Tognetti, Emmanuelle Bignon, Elise Dumont, Noemi Hernandez-Haro, et al.. Insights into the chemical meanings of the reaction electronic flux. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩. ⟨hal-01363815⟩
  • Raymond Grüber, Élise Dumont. DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, 134 (3), pp.26. ⟨10.1007/s00214-015-1631-9⟩. ⟨hal-01234544⟩
  • Julian Garrec, Elise Dumont. Are Dinucleoside Monophosphates Relevant Models for the Study of DNA Intrastrand Cross-Link Lesions? The Example of G[8–5m]T. Chemical Research in Toxicology, American Chemical Society, 2014, 27 (7), pp.1282-1293. ⟨10.1021/tx4004616⟩. ⟨hal-01114965⟩
  • Raymond Grüber, Antonio Monari, Elise Dumont. Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (49), pp.11612-11619. ⟨10.1021/jp508330r⟩. ⟨hal-01114788⟩
  • Anthony d'Aléo, Elise Dumont, Olivier Maury, Nicolas Giraud. A multidimensional approach to the analysis of chemical shift titration experiments in the frame of a multiple reaction scheme. Magnetic Resonance in Chemistry, Wiley, 2013, 51 (10), pp.641-648. ⟨10.1002/mrc.3994⟩. ⟨hal-01115341⟩
  • Élise Dumont, Nicolas Ferré, Antonio Monari. Towards an accurate treatment of σ∗←σ transitions: Moving onto. Chemical Physics Letters, Elsevier, 2013, 580, pp.14-20. ⟨10.1016/j.cplett.2013.06.044⟩. ⟨hal-01115343⟩
  • Elise Dumont, Guillaume Pompidor, Anthony d'Aléo, Jean Vicat, Loic Toupet, et al.. Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (41), pp.18235-42. ⟨10.1039/c3cp53671h⟩. ⟨hal-01326128⟩
  • Celine Dupont, C. Patel, J.-L. Ravanat, E. Dumont. "Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl Q1 radical: a DFT-D screening". Organic & Biomolecular Chemistry, Royal Society of Chemistry, 2013, 11, pp.3038-3045. ⟨10.1039/c3ob40280k⟩. ⟨hal-00828318⟩
  • C. Patel, Julian Garrec, Celine Dupont, E. Dumont. What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations. Biochemistry, American Chemical Society, 2013, 52 (2), pp.425-431. ⟨10.1021/bi301198h⟩. ⟨hal-00828536⟩
  • Elise Dumont. One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: From diethyldichalcogens to Grx3-like selenopeptides. International Journal of Quantum Chemistry Symposium, 2012, 112 (8), pp.2018-2029. ⟨10.1002/qua.23233⟩. ⟨hal-01115359⟩
  • Céline Dupont, Elise Dumont, Denis Jacquemin. Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions. Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (12), pp.3237-3246. ⟨10.1021/jp211875r⟩. ⟨hal-00865317⟩
  • Julian Garrec, Chandan Patel, Ursula Rothlisberger, Elise Dumont. Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations. Journal of the American Chemical Society, American Chemical Society, 2012, 134 (4), pp.2111-2119. ⟨10.1021/ja2084042⟩. ⟨hal-01115345⟩
  • Céline Dupont, Chandan Patel, Elise Dumont. Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections. Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (50), pp.15138-15144. ⟨10.1021/jp209074q⟩. ⟨hal-01115361⟩
  • Élise Dumont, Adele D. Laurent, Xavier Assfeld, Denis Jacquemin. Performances of recently-proposed functionals for describing disulfide radical anions and similar systems. Chemical Physics Letters, Elsevier, 2011, 501 (4-6), pp.245-251. ⟨10.1016/j.cplett.2010.11.062⟩. ⟨hal-01116173⟩
  • Elise Dumont, Carine Michel, Philippe Sautet. Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation. ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (14), pp.2596-2603. ⟨10.1002/cphc.201100336⟩. ⟨hal-01121423⟩
  • Élise Dumont, Nicolas Ferré. Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions. Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (20), pp.6776-6783. ⟨10.1021/jp2021566⟩. ⟨hal-01104310⟩
  • A. Herrel, H. Choi, E. Dumont, N. de Schepper, B. Vanhooydonck, et al.. Burrowing and subsurface locomotion in anguilliform fish: behavioral specializations and mechanical constraints. Journal of Experimental Biology, The Company of Biologists, 2011, 214 (8), pp.1379-1385. ⟨10.1242/jeb.051185⟩. ⟨hal-02436092⟩
  • Elise Dumont, Pierre-Francois Loos, Adele D. Laurent, Xavier Assfeld. Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds. International Journal of Quantum Chemistry Symposium, 2010, 110 (3), pp.513-523. ⟨10.1002/qua.22072⟩. ⟨hal-01116181⟩
  • Elise Dumont, Adele D. Laurent, Xavier Assfeld. Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption. Journal of Physical Chemistry Letters, American Chemical Society, 2010, 1 (2), pp.581-586. ⟨10.1021/jz900214e⟩. ⟨hal-01116178⟩
  • Élise Dumont, Adele D. Laurent, Pierre-François Loos, Xavier Assfeld. Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein. Journal of Chemical Theory and Computation, American Chemical Society, 2009, 5 (6), pp.1700-1708. ⟨10.1021/ct900093h⟩. ⟨hal-01116191⟩
  • Inacrist Geronimo, Nicolas Chéron, Paul Fleurat-Lessard, Élise Dumont. How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide. Chemical Physics Letters, Elsevier, 2009, 481 (4-6), pp.173-179. ⟨10.1016/j.cplett.2009.09.079⟩. ⟨hal-01116184⟩
  • Pierre-François Loos, Elise Dumont, Adele D. Laurent, Xavier Assfeld. Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks. Chemical Physics Letters, Elsevier, 2009, 475 (1-3), pp.120-123. ⟨10.1016/j.cplett.2009.05.041⟩. ⟨hal-01116187⟩
  • E. Dumont, A. Herrel, R. Medellã­n, J. Vargas-Contreras, S. Santana. Built to bite: cranial design and function in the wrinkle-faced bat. Australian Journal of Zoology, CSIRO Publishing, 2009, 279 (4), pp.329-337. ⟨10.1111/j.1469-7998.2009.00618.x⟩. ⟨hal-02435662⟩
  • Elise Dumont, Pierre-François Loos, Adele D. Laurent, Xavier Assfeld. Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (8), pp.1171-1173. ⟨10.1021/ct800161m⟩. ⟨hal-01116239⟩
  • Élise Dumont, Pierre-François Loos, Xavier Assfeld. Factors Governing Electron Capture by Small Disulfide Loops in Two-Cysteine Peptides. Journal of Physical Chemistry B, American Chemical Society, 2008, 112 (43), pp.13661-13669. ⟨10.1021/jp806465e⟩. ⟨hal-01116240⟩

Conference papers28 documents

  • Shaymaa Al-Shehimy, Elise Dumont, Denis Frath, Floris Chevallier, Christophe Bucher. Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes. Journée Webinaire de la section Rhône-Alpes de la Société Chimique de France, Jan 2021, Webinaire, France. ⟨hal-03441965⟩
  • Shaymaa Al-Shehimy, Lhoussain Khrouz, Elise Dumont, Denis Frath, Floris Chevallier, et al.. Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes. Gecom-Concoord Webinaire, Jul 2021, Webinaire, France. ⟨hal-03441972⟩
  • Denis Frath, Thomas Gibaud, Shagor Chowdhury, Christophe Kahlfuss, Clément Roizard, et al.. Viologen π-Dimerization as a Trigger for Metamorphism in Supramolecular Stimuli-Responsive Materials. The 6th Edition of the Smart Materials and Surfaces - SMS 2021 Conference, Oct 2021, Milan, Italy. ⟨hal-03421044⟩
  • Shaymaa Al-Shehimy, Lhoussain Khrouz, Elise Dumont, Denis Frath, Floris Chevallier, et al.. Towards Electron-triggered Coordination-induced Spin State Switching in Viologen-based Metal Complexes. Journée du Groupement d'Etude en Recherche PhotoElectroStimulation, Oct 2021, Paris-Saclay, France. ⟨hal-03441946⟩
  • Christophe Bucher, Shagor Chowdhury, Christophe Kahlfuss, Youssef Nassar, Shaymaa Al-Shehimy, et al.. Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Supramolecular Polymers. 239th ECS Meeting, May 2021, Chicago, France. ⟨hal-03435824⟩
  • Christophe Kahlfuss, Elise Dumont, Eric Saint-Aman, Youssef Nassar, Shaymaa Al-Shehimy, et al.. Electron-Triggered Metamorphism in Adaptative Supramolecular Polymers. Current Trends in Electrochemistry; First French-Spanish Worshop on Electrochemistry-, Jun 2021, Paris, France. ⟨hal-03435811⟩
  • Shaymaa Al-Shehimy, Elise Dumont, Denis Frath, Floris Chevallier, Christophe Bucher. Coordination-induced Spin State Switching in Redox-responsive Viologen-based Metalloporphyrins. journée Scientifiques du GDR MAPYRO (Macrocycles Pyrroliques), May 2021, web meeting, France. ⟨hal-03435816⟩
  • Shagor Chowdhury, Laure Guy, Denis Frath, Floris Chevallier, Elise Dumont, et al.. Stimuli-Responsive Supramolecular Assembly Involving Cucurbit[8]uril and Porphyrin-based Tectons. IIèmes Journées annuelles du GDR Photo & Electro Stimulation, Jan 2020, Angers, France. ⟨hal-03033577⟩
  • Elise Dumont. QM/MM investigations of DNA lesions: what can we learn so far ?. 19th deMon developers workshop, May 2019, Fréjus, France. ⟨hal-02308256⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. Colloque du GDR SOLVATE, Feb 2019, Lyon, France. ⟨hal-02120241⟩
  • Shagor Chowdhury, Christophe Kahlfuss, Denis Frath, Floris Chevallier, Elise Dumont, et al.. Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals. GECOM CONCOORD 2019, May 2019, Erquy, France. ⟨hal-03033484⟩
  • Elise Dumont. Mapping DNA lesions in and out the nucleosome: insights from molecular dynamics simulations. 3rd Workshop on DNA Damage and Repair (DNADNR): Chemistry, Biology, and Medicine, Sep 2019, Valencia, Spain. ⟨hal-02308329⟩
  • Emmanuelle Bignon, Christophe Morell, Elise Dumont. Structure and reactivity of complex DNA lesions: clustered abasic sites as a case study. 21e congrès du GGMM, Apr 2019, Nice, France. ⟨hal-02308222⟩
  • Elise Dumont. Mapping DNA-Photosensitizers Interaction In and Out the Nucleosome. Molecular and materials simulation at the turn of the decade: celebrating 50 years of CECAM, Sep 2019, Lausanne, Switzerland. ⟨hal-02308281⟩
  • Denis Frath, Thomas Gibaud, Clément Roizard, Shagor Chowdhury, Youssef Nassar, et al.. Photo/Redox Control of π-Dimerization as a Trigger for Molecular and Supramolecular Metamorphism. NanoSynergetics Workshop - 9th International Symposium On Photochromism (ISOP), Sep 2019, Paris, France. ⟨hal-02301752⟩
  • Emmanuelle Bignon, Elise Dumont. Computational insights into DNA lesions: sequence effects in and out of the nucleosome. Network analysis to elucidate natural system dynamics, diversity and performance - CECAM workshop, May 2019, Lyon, France. ⟨hal-02308301⟩
  • Emmanuelle Bignon, Elise Dumont. Molecular dynamics insights for DNA lesions in oligonucleotides and nucleosomal DNA. Huitième réunion annuelle du GdR Architecture et Dynamique Nucléaires (ADN), Mar 2019, Lyon, France. ⟨hal-02124544⟩
  • Elise Dumont. Dynamique des lésions de l'ADN. XVIèmes Rencontres des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France. ⟨hal-02061604⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. Colloque du GDR NanOperando, Nov 2018, Lyon, France. ⟨hal-02120238⟩
  • Elise Dumont. Probing the mechanistic pathways and structural aftermaths of complex DNA lesions. BIO2018 Congress and 51st Meeting of the Polish Biochemical Society, Sep 2018, Gdansk, Poland. ⟨hal-02061517⟩
  • Elise Dumont. Molecular dynamics investigation of DNA tandem lesions repair. FemEx 2017, Jun 2017, Putten, Netherlands. ⟨hal-01726406⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. DocScilor, Jun 2017, Nancy,, France. ⟨hal-02120243⟩
  • Elise Dumont. Probing the reactivity underpinning DNA lesions by multiscale simulations. 14th International Workshop on Radiation Damage to DNA, Mar 2016, Melbourne, Australia. ⟨hal-01490041⟩
  • Emmanuelle Bignon, Tomáš Dršata, Elise Dumont, Christophe Morell, Filip Lankaš. MODELLING THE INTERSTRAND CROSS-LINKS IMPACT ON DNA STRUCTURE. 14th International Workshop on Radiation Damage to DNA, Mar 2016, Melbourne, Australia. ⟨hal-01490046⟩
  • Emmanuelle Bignon, Christophe Morell, Elise Dumont. Abasic Sites Impact on DNA Structure and Interstrand Cross-Links Generation Modelling. COST Action CM1201 : Biomimetic Radical Chemistry & ClicGene , Mar 2016, Grenoble, France. ⟨hal-01490054⟩
  • Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Antonio Monari, Elise Dumont. Modelling the structure and triplet-triplet energy transfer of the 6-4 photoproduct. Joint Congress of the French and Italian Photochemists and Photobiologists 2016, Sep 2016, Bari, Italy. ⟨hal-01488339⟩
  • Emmanuelle Bignon, Raymond Grüber, Elise Dumont, Christophe Morell, Jean-Luc Ravanat. Modélisation de structures d'ADN endommagé : un microscope computationnel. Forum de la recherche en cancérologie Rhône-Alpes Auvergne, Mar 2016, Lyon, France. ⟨hal-01297487⟩
  • Elise Dumont, Chandan Patel, Julian Garrec. Multi-scale simulations of complex oxidatively-generated DNA lesions: reactivity and structure.. 9th Congress on Electronic Structure: Principles and Applications (ESPA), Jul 2014, Badajoz, Spain. ⟨hal-02061507⟩

Book sections1 document

  • Antonio Francés-Monerris, Natacha Gillet, Elise Dumont, Antonio Monari. DNA Photodamage and Repair: Computational Photobiology in Action. 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⟩. ⟨hal-03424121⟩

Preprints, Working Papers, ...1 document

  • Yuan Zhang, Benjamin Ourri, Pierre-Thomas Skowron, Emeric Jeamet, Ana Belenguer, et al.. Encoding stereochemical molecular information on cyclophanes using non-directional interactions and achiral building blocks. 2021. ⟨hal-03382026⟩