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Publications
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
Communication dans un congrès
hal-05025159
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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
Communication dans un congrès
hal-05024079
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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
Communication dans un congrès
hal-04395409
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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
Communication dans un congrès
hal-04395373
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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
Communication dans un congrès
hal-04410786
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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
Communication dans un congrès
hal-04410680
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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
Communication dans un congrès
hal-04561222
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Modelling absorption and emission spectra for bioluminescencePhoto-IUPAC, Jul 2022, Amsterdam, Netherlands
Communication dans un congrès
hal-04410657
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Umbrella Sampling for the estimation of the free energy barrier of Pi release in MyosinESB2022 Congress, Jun 2022, Porto, Portugal
Communication dans un congrès
hal-03727763
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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
Communication dans un congrès
hal-04410740
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Étude mécanique d'une protéine du muscleJournée thématique Biomécanque et Biomatériaux, Apr 2021, Paris, France
Communication dans un congrès
hal-03675502
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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
Communication dans un congrès
hal-04410750
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QM/MM studies of bioluminescent systemsOnline European Conference on Computational and Theoretical, Nov 2021, online, France
Communication dans un congrès
hal-04410773
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Light emitted by bioluminescence: A theoretical investigationDay of Light and Matter, Nov 2021, Orsay, France
Communication dans un congrès
hal-04410726
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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
Communication dans un congrès
hal-04410709
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Unravelling the luminescent pathways of the Nanoluciferase-furimamide ComplexJTMS (virtuel), https://jtms2020.sciencesconf.org, Nov 2020, Online, France
Communication dans un congrès
hal-04412722
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Modelling absorption and emission spectra to better understand firefly bioluminescence systemModelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France
Communication dans un congrès
hal-02495217
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Bringing to light the spectroscopic properties of new synthetic luciferase-based emittersFrench Swiss Photochemistry Symposium, Jan 2020, Grenoble ( Online ), France
Communication dans un congrès
hal-04412692
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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
Communication dans un congrès
hal-02495212
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The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.Journées GDR TheMS2019, Nov 2019, Orsay, France
Communication dans un congrès
hal-02495205
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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
Communication dans un congrès
hal-02495199
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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
Communication dans un congrès
hal-02495204
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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
Communication dans un congrès
hal-02495194
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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
Communication dans un congrès
hal-02495201
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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
Communication dans un congrès
hal-02495197
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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
Communication dans un congrès
hal-02495221
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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
Communication dans un congrès
hal-02495188
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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
Communication dans un congrès
hal-02495192
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Fireflies (beetle) bioluminescence: better understanding thanks to theoretical tools.SCF national symposium thematic chemistry and life., Jul 2018, Montpellier, France
Communication dans un congrès
hal-04412366
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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
Communication dans un congrès
hal-01826856
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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
Communication dans un congrès
hal-02048015
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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
Communication dans un congrès
hal-01826634
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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
Communication dans un congrès
hal-01826627
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QM/MM with Molcas/TinkerThe 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden
Communication dans un congrès
hal-01793201
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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
Communication dans un congrès
hal-01703281
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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
Communication dans un congrès
hal-01793139
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QM/MM study of firefly bioluminescenceThe 8th Molecular Quantum Mechanics, Roland Lindh, Jun 2016, Uppsala, Sweden
Communication dans un congrès
hal-01703120
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A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated BioluminescenceInternational Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan
Communication dans un congrès
hal-01703202
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Theoretical study of excited state in a bioluminescent reactionExcited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France
Communication dans un congrès
hal-01703263
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Theoretical study of a red-emitter of firefly oxyluciferinChemical Physics Conference (CPC2016), Oct 2016, Nancy, France
Communication dans un congrès
hal-01703254
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Calcul QM/MM sur un nouvel émetteur de la luciférineRencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France
Communication dans un congrès
hal-01703171
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QM/MM calculations of light emission in fireflyInternational Workshop on Bioluminescence, Sep 2015, Beijing, China
Communication dans un congrès
hal-01703147
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DFT/MM approachCECAM DeMon Tutorial School, May 2015, Orsay, France
Communication dans un congrès
hal-01793189
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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
Communication dans un congrès
hal-01793703
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DFT study of chemiluminescence and fluorescence of coumaranone derivativesInternational Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden
Communication dans un congrès
hal-01703228
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Systèmes bioluminescents: ce qu’apportent les études théoriquesJournées Modélisation Paris, Sep 2014, Paris, France
Communication dans un congrès
hal-01793089
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The light inside the fireflies: A QMMM study4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China
Communication dans un congrès
hal-00840143
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Light emission in firefly: a theoretical study17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1
Communication dans un congrès
hal-00841417
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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
Communication dans un congrès
hal-00841423
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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
Communication dans un congrès
hal-00778009
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Modelling of firefly light emission system.Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1
Communication dans un congrès
hal-00778006
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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
Communication dans un congrès
hal-00777999
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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
Communication dans un congrès
hal-00777989
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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
Communication dans un congrès
hal-00777974
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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
Communication dans un congrès
hal-00777978
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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.
Poster de conférence
hal-05024970
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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.
Poster de conférence
hal-05024939
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Modelling Absorption Spectra of Furimamide-Nanoluciferase SystemJournée du laboratoire MSME, Sep 2022, Marne La Vallée, France
Poster de conférence
hal-03776478
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Estimation of the free energy barrier of the step of P i release in myosin VI cycleESB 2022 Congress, Jun 2022, Porto, Portugal
Poster de conférence
hal-03727769
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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
Poster de conférence
hal-03675520
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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
Poster de conférence
hal-04412402
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Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation JTMS 2018 : Journées "Théorie, Modélisation et Simulation", May 2018, Paris, France. 14, pp.2117 - 2126, 2018
Poster de conférence
hal-01799623
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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
Poster de conférence
hal-01799613
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Studying the Photochemical Properties of Firefly Oxyluciferin and its Analogues by QM/MM methodsPhotoinduced Processes in Embedded Systems (PPES 2018), Jun 2018, Pisa, Italy
Poster de conférence
hal-01826857
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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.
Poster de conférence
hal-01703272
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QM/MM calculation on a red emitter of firefly oxyluciferinModeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France.
Poster de conférence
hal-01703308
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Modeling Chemiluminence and fluorescence of coumaranone derivativesModeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France.
Poster de conférence
hal-01703314
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QM/MM Calculation on a red emitter of firefly oxyluciferinThe first MOLIM General Meeting, Aug 2015, Noisy-champs, France.
Poster de conférence
hal-01703300
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