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Umbrella Sampling for the estimation of the free energy barrier of Pi release in MyosinESB2022 Congress, Jun 2022, Porto, Portugal
Conference papers
hal-03727763v1
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Étude mécanique d'une protéine du muscleJournée thématique Biomécanque et Biomatériaux, Apr 2021, Paris, France
Conference papers
hal-03675502v1
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Modelling absorption and emission spectra to better understand firefly bioluminescence systemModelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France
Conference papers
hal-02495217v1
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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
Conference papers
hal-02495221v1
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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
Conference papers
hal-02495212v1
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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
Conference papers
hal-02495194v1
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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
Conference papers
hal-02495199v1
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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
Conference papers
hal-02495204v1
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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
Conference papers
hal-02495188v1
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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
Conference papers
hal-02495192v1
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The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.Journées GDR TheMS2019, Nov 2019, Orsay, France
Conference papers
hal-02495205v1
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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
Conference papers
hal-02495197v1
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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
Conference papers
hal-02495201v1
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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
Conference papers
hal-02048015v1
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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
Conference papers
hal-01826634v1
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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
Conference papers
hal-01826856v1
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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
Conference papers
hal-01826627v1
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QM/MM with Molcas/TinkerThe 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden
Conference papers
hal-01793201v1
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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
Conference papers
hal-01703281v1
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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
Conference papers
hal-01793139v1
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Theoretical study of a red-emitter of firefly oxyluciferinChemical Physics Conference (CPC2016), Oct 2016, Nancy, France
Conference papers
hal-01703254v1
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Theoretical study of excited state in a bioluminescent reactionExcited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France
Conference papers
hal-01703263v1
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Calcul QM/MM sur un nouvel émetteur de la luciférineRencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France
Conference papers
hal-01703171v1
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QM/MM study of firefly bioluminescenceThe 8th Molecular Quantum Mechanics, Roland Lindh, Jun 2016, Uppsala, Sweden
Conference papers
hal-01703120v1
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A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated BioluminescenceInternational Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan
Conference papers
hal-01703202v1
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QM/MM calculations of light emission in fireflyInternational Workshop on Bioluminescence, Sep 2015, Beijing, China
Conference papers
hal-01703147v1
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DFT/MM approachCECAM DeMon Tutorial School, May 2015, Orsay, France
Conference papers
hal-01793189v1
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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
Conference papers
hal-01793703v1
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Systèmes bioluminescents: ce qu’apportent les études théoriquesJournées Modélisation Paris, Sep 2014, Paris, France
Conference papers
hal-01793089v1
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DFT study of chemiluminescence and fluorescence of coumaranone derivativesInternational Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden
Conference papers
hal-01703228v1
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The light inside the fireflies: A QMMM study4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China
Conference papers
hal-00840143v1
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Light emission in firefly: a theoretical study17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1
Conference papers
hal-00841417v1
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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
Conference papers
hal-00841423v1
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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
Conference papers
hal-00778009v1
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Modelling of firefly light emission system.Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1
Conference papers
hal-00778006v1
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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
Conference papers
hal-00777999v1
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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
Conference papers
hal-00777989v1
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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
Conference papers
hal-00777978v1
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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
Conference papers
hal-00777974v1
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QM/MM Study of Bioluminescent SystemsQM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.227-270, 2021, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_5⟩
Book sections
hal-03705025v1
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Theoretical Studies of ChemiluminescenceLuis Pinto da Silva. A Comprehensive Guide to Chemiluminescence, Nova Sciences Publisher, 2019, A Comprehensive Guide to Chemiluminescence, 978-1-53616-170-0
Book sections
hal-02495248v1
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Blue-Green-Red bioluminescence: theoretical insights2017
Other publications
hal-01793710v1
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