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Publications
Publications
Towards Biomass Pyrolysis in Fluidized Bed for Bioenergy Generation8th Meeting of the French Singaporean Research Network on Renewable Energy, SINERGIE Summer School 2025, Sep 2025, Singapore, Singapore |
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Towards Numerical Modelling of Biomass Pyrolysis in Fluidized Bed for Bioenergy Generation: A Scalability Study7th International Conference on Turbulence and Interactions, Mar 2025, La Palma, Spain |
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Development of a hybrid All-Atom/Coarse-Grained force field to study biliverdin conformational changes within bacteriophytochromesJTMS 2025 : Journées "Théorie, Modélisation et Simulation", Amaël Obliger; Élise Duboué-Dijon; Julien Pilmé; Cécilia Pech; Bruno Senjean; Antoine Carof; Carine Clavaguéra; Laura Le Bras; Benoit Coasne; Peter Reinhardt, Nov 2025, Bordeaux, France |
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Modeling the conformations of biliverdin within a fluorescent protein derived from phytochromeJournée des doctorants du laboratoire MSME 2025, Alicia Da Piedade Vieira; Erwan Le Courric; Hakkoum Abdelhamid, Feb 2025, Champs-sur-Marne, France |
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Challenges Solved in the Beginning of the 21th Century to a Better Modelling of Absorption and Emission Spectra: Cases of the Color Emitted by FireflyThe Path of Quantum Chemistry into the 21st Century, Markus Reiher, Jan 2024, Zurich (CH), Switzerland |
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QM/MM calculations and spectra modelling of the Nanoluc-Furimamide bioluminescent system20th Congress of the European Society for Photobiology, Aug 2023, Lyon, France |
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Modelling absorption and emission spectra of chemi- and biol-luminescent systems: challenges and perspectives20th Congress of the European Society for Photobiology, Aug 2023, Lyon, France |
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Force field for Modelling Absorption Spectra of the bioluminescent System Nanoluc-FurimamideF-CECAM Discussion Meeting force fields to study spectroscopic propertie, Apr 2023, Marne la Vallée (Ile de France), France |
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Umbrella Sampling for the estimation of the free energy barrier of Pi release in MyosinESB2022 Congress, Jun 2022, Porto, Portugal |
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Modelling absorption and emission spectra of chemi- and biol-luminescent systems: challenges and perspectives21st ISBC & XIX ISLS, May 2022, Gijon (SPAIN), Spain |
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Modelling absorption and emission spectra for bioluminescencePhoto-IUPAC, Jul 2022, Amsterdam, Netherlands |
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Modélisation des spectres d’absorption et d’émission du système bioluminescent de la luciole par des approches QM/MMRencontre des Chimistes Théoriciens Francophones 2022, Jun 2022, Bordeaux, France |
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Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systemsSPEP’21, Nov 2021, Rennes, France |
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Light emitted by bioluminescence: A theoretical investigationDay of Light and Matter, Nov 2021, Orsay, France |
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Modelling absorption and emission spectra to better understand firefly bioluminescence systemFrench Swiss Photochemistry Symposium P-FSPS2021, Jan 2021, Grenoble, online, France |
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Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systemsQuantum Dynamics and Spectroscopy of Functional Molecular Materials and Biological Photosystems, May 2021, Les Houches, online, France |
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Étude mécanique d'une protéine du muscleJournée thématique Biomécanque et Biomatériaux, Apr 2021, Paris, France |
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QM/MM studies of bioluminescent systemsOnline European Conference on Computational and Theoretical, Nov 2021, online, France |
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Unravelling the luminescent pathways of the Nanoluciferase-furimamide ComplexJTMS (virtuel), https://jtms2020.sciencesconf.org, Nov 2020, Online, France |
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Modelling absorption and emission spectra to better understand firefly bioluminescence systemModelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France |
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Bringing to light the spectroscopic properties of new synthetic luciferase-based emittersFrench Swiss Photochemistry Symposium, Jan 2020, Grenoble ( Online ), France |
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Theoretical studies of bioluminescence of fireflies : how to predict the color?17th International Congress of Photobiology / 18th Congress of the European Society for Photobiology, Santi Nonell; John Spudich, Aug 2019, Barcelona, Spain |
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Theoretical studies of fireflies bioluminescence60 ans du laboratoire de biochimie théorique, IBPC, Chantal Prevost; Fabio Sterpone; Guillaume Stirnemann, Apr 2019, Paris, France |
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Theoretical insights to understand when Bioluminescence and Fluorescence spectra should be alike or notJournées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France |
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Importance of the modelling of the surrounding environment: example of absorption and emission spectra of oxyluciferin analogues.7th Chinese-French Workshop in Theoretical Chemistry (CFWTC2019), May 2019, Toulouse, France |
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The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.Journées GDR TheMS2019, Nov 2019, Orsay, France |
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Multiscale modelling of the light emitter system in firefly bioluminescenceFrontiers in Multiscale Modelling of Photoreceptor Proteins, Igor Schapiro; Maria-Andrea Mroginski, Nov 2019, Tel Aviv, Israel |
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Fluorescence emission of the oxyluciferin and some of its analogues by QM and QM/MM methodsJournées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France |
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Computational Investigation on Bioluminescence of NanoLuc-Furimamide Complex: Effect of ProtonationJournées 2019 de la Société Française de Photobiologie,, Nov 2019, Paris, France |
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QM/MM study of the fluorescence emission of the oxyluciferin and some of its analoguesJTMS Journées "Théorie, Modélisation et Simulations", Jun 2019, Paris, France |
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Spectroscopie de chromophores issus de la bioluminescence dans un solvant ou une protéine10 ans du laboratoire MSME, May 2019, Noisy-Champs, France |
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Fireflies (beetle) bioluminescence: better understanding thanks to theoretical tools.SCF national symposium thematic chemistry and life., Jul 2018, Montpellier, France |
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Revealing Spectroscopic Features of Firefly Oxyluciferin and its Analogues by QM/MM methods20th International Symposium on Bioluminescence & Chemiluminescence (ISBC 2018), May 2018, Nantes, France |
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Analyzing the influence of the surrounding in the emission of fireflies' oxyluciferin chemical formsAb-initio modelling of molecular processes under confinement (MOLIM), Dec 2018, Madrid, Spain |
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How theoretical simulations can help to a better understanding of firefly bioluminescence ?20th International Symposium on Bioluminescence & Chemiluminescence, May 2018, Nantes, France |
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Is the tautomerization of firefly oxyluciferin feasible at the excited state inside the protein?Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy |
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Role of the environment in bioluminescence emission: QM/MM study11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany |
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QM/MM with Molcas/TinkerThe 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden |
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Blue-Green-Red bioluminescence: theoretical insights, Japanese Symposium of Bioluminescence and ChemiluminescenceJapanese Symposium of Bioluminescence and Chemiluminescence , Oct 2017, Tokyo, Japan |
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A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated BioluminescenceInternational Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan |
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QM/MM study of firefly bioluminescenceThe 8th Molecular Quantum Mechanics, Roland Lindh, Jun 2016, Uppsala, Sweden |
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Theoretical study of excited state in a bioluminescent reactionExcited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France |
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Theoretical study of a red-emitter of firefly oxyluciferinChemical Physics Conference (CPC2016), Oct 2016, Nancy, France |
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Calcul QM/MM sur un nouvel émetteur de la luciférineRencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France |
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QM/MM calculations of light emission in fireflyInternational Workshop on Bioluminescence, Sep 2015, Beijing, China |
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DFT/MM approachCECAM DeMon Tutorial School, May 2015, Orsay, France |
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Systèmes bioluminescents: ce qu’apportent les études théoriquesJournées Modélisation Paris, Sep 2014, Paris, France |
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CASPT2 QM/MM calculations on bioluminescent systemsCFCAM "discussion meeting: Excited states from small molecules to more complex systems", Apr 2014, Marne-la-Vallée, France |
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DFT study of chemiluminescence and fluorescence of coumaranone derivativesInternational Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden |
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The light inside the fireflies: A QMMM study4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China |
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Mechanistic insights into chemiluminescent decomposition of firefly dioxetanone17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1 |
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Light emission in firefly: a theoretical study17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1 |
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Light emision in firefly: a QMMM studyCECAM New QM/MM opportunities for in silico macromolecular photochemistry Workshop, Mar 2012, Lyon, France. pp.1 |
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Theoretical Approach for Investigating Color-Modulation in Bioluminescence40th South African Chemical Institute National Convention SACI2011 and Federation of African Chemical Societies meeting, Jan 2011, Johannesburg, South Africa |
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Modelling of firefly light emission system.Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1 |
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Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach16th International Symposium on Bioluminescence and Chemiluminescence (ISBC), Apr 2010, Lyon, France. pp.1 |
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Etude par dynamique moléculaire et approaches QMMM d'une réaction de phosphorylation au sein de la tyrosine kinase d'E. Coli.11ème Rencontre des Chimistes Théoriciens Francophones (XI RCTF), Dinard, France, June 30- July 4, 2008., Jun 2008, Dinard, France. pp.1 |
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Dynamique moléculaire et calculs QMMM pour l'étude d'une tyrosine kinase,Journée Modélisation de l'ENS-ENSCP, Paris, France, June, 16-17, 2008, (20 min)., Jun 2008, Paris, France. pp.1 |
Comparison of DFT and Force Field approaches on the photophysical properties of different chromophore configurations in the GAF domain of bacteriophytochromeAdvanced force fields in multiscale approaches to computational spectroscopy, Jan 2025, Paris, France. |
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Study of conformational changes in biliverdin within the phytochrome using hybrid all-atom/coarse-grained simulationsGroupe de Graphisme et Modélisation Moléculaire, GGMM 2025: XXIVth GGMM congress, Jun 2025, Forges-les-Eaux, France |
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Biomass Pyrolysis In Fluidized Bed For Generation Of Bioenergy12th International Conference on Multiphase Flow, May 2025, Toulouse, France |
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Study of conformational changes in biliverdin within a domain of the bacteriophytochromeLBT days 2024: At the frontier of bio-molecular simulation, Nov 2024, Paris, France. |
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Modelling Absorption Spectra of Furimamide-Nanoluciferase SystemJournée du laboratoire MSME, Sep 2022, Marne La Vallée, France |
Estimation of the free energy barrier of the step of P i release in myosin VI cycleESB 2022 Congress, Jun 2022, Porto, Portugal |
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Identification of free energy barriers associated with transition in Myosin cycle using Umbrella SamplingWorkshop Les Houches Protein Dynamics, May 2021, Les Houches, France |
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Prediction of the color in firefly bioluminescent system: a mixed quantum and classical dynamic studyWomen in Bioinformatics and Data Science LA 1st Workshop, virtual conference, Sep 2020, Virtual conference, France |
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Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation20th International Symposium on Bioluminescence and Chemiluminescence ISBC, May 2018, Nantes, France. 14, pp.2117 - 2126, 2018 |
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Theoretical Study of Fireflies Light Emitter and its Analogues: Color ModulationJTMS 2018 : Journées "Théorie, Modélisation et Simulation", May 2018, Paris, France. 14, pp.2117 - 2126, 2018 |
Studying the Photochemical Properties of Firefly Oxyluciferin and its Analogues by QM/MM methodsPhotoinduced Processes in Embedded Systems (PPES 2018), Jun 2018, Pisa, Italy |
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Keto-enol tautomerization on the bioluminescence emitter in fireflies11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany. |
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QM/MM calculation on a red emitter of firefly oxyluciferinModeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France. |
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Modeling Chemiluminence and fluorescence of coumaranone derivativesModeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France. |
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QM/MM Calculation on a red emitter of firefly oxyluciferinThe first MOLIM General Meeting, Aug 2015, Noisy-champs, France. |