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Isabelle Navizet

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Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue

Javier Cerezo , Cristina García-Iriepa , Fabrizio Santoro , Isabelle Navizet , Giacomo Prampolini
Physical Chemistry Chemical Physics, 2023, 25 (6), pp.5007-5020. ⟨10.1039/d2cp05701h⟩
Journal articles hal-04040747v1

Spectrochemistry of Firefly Bioluminescence

Marieh Al-Handawi , Srujana Polavaram , Anastasiya Kurlevskaya , Patrick Commins , Stefan Schramm
Chemical Reviews, 2022, 122 (16), pp.13207-13234. ⟨10.1021/acs.chemrev.1c01047⟩
Journal articles hal-03783056v1

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

Ana Borrego-Sánchez , Madjid Zemmouche , Javier Carmona-García , Antonio Francés-Monerris , Pep Mulet
Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3571-3582. ⟨10.1021/acs.jctc.0c01083⟩
Journal articles hal-03261607v1

Frontiers in Multiscale Modeling of Photoreceptor Proteins

Maria‐andrea Mroginski , Suliman Adam , Gil Amoyal , Avishai Barnoy , Ana‐nicoleta Bondar
Photochemistry and Photobiology, 2021, 97, pp.243-269. ⟨10.1111/php.13372⟩
Journal articles hal-03163976v1
Image document

Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening

Mehdi Sahihi , Fatma Gaci , Isabelle Navizet
Journal of Molecular Graphics and Modelling, 2021, 108, pp.108010. ⟨10.1016/j.jmgm.2021.108010⟩
Journal articles hal-03705000v1

The role of CO 2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

Cristina Garcia-Iriepa , Marco Marazzi , Isabelle Navizet
Physical Chemistry Chemical Physics, 2020, 22 (46), pp.26787-26795. ⟨10.1039/d0cp05037g⟩
Journal articles hal-03163959v1
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Bioluminescent Nanoluciferase–Furimamide Complex: A Theoretical Study on Different Protonation States

Mehdi Sahihi , Juan Sanz Garcia , Isabelle Navizet
Journal of Physical Chemistry B, 2020, 124 (13), pp.2539-2548. ⟨10.1021/acs.jpcb.9b11597⟩
Journal articles hal-02945203v1
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Aequorea's secrets revealed: New fluorescent proteins with unique properties for bioimaging and biosensing

Gerard G. Lambert , Hadrien Depernet , Guillaume Gotthard , Darrin T. Schultz , Isabelle Navizet
PLoS Biology, 2020, 18 (11), pp.e3000936. ⟨10.1371/journal.pbio.3000936⟩
Journal articles hal-03015356v1

Light emission colour modulation study of oxyluciferin synthetic analogues via QM and QM/MM approaches

Madjid Zemmouche , Cristina Garcia-Iriepa , Isabelle Navizet
Physical Chemistry Chemical Physics, 2020, 22 (1), pp.82-91. ⟨10.1039/C9CP04687A⟩
Journal articles hal-02495168v1

Fungal Light Emitter: Understanding Its Chemical Nature and pH-Dependent Emission in Water Solution

Cristina García-Iriepa , Raúl Losantos , Diana Fernández-Martínez , Diego Sampedro , Isabelle Navizet
Journal of Organic Chemistry, 2020, 85 (8), pp.5503-5510. ⟨10.1021/acs.joc.0c00246⟩
Journal articles hal-02945194v1

Effect of Protein Conformation and AMP Protonation State on Fireflies’ Bioluminescent Emission

Cristina Garcia-Iriepa , Isabelle Navizet
Molecules, 2019, 24 (8), pp.1565. ⟨10.3390/molecules24081565⟩
Journal articles hal-02495160v1
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pH‐Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate

Nuno Manuel de Almeida Barbosa , Madjid Zemmouche , Pauline Gosset , Cristina García‐iriepa , Vincent Ledentu
ChemPhotoChem, 2019, ⟨10.1002/cptc.201900150⟩
Journal articles hal-02409332v1

The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin

Cristina Garcia-Iriepa , Madjid Zemmouche , Miguel Ponce-Vargas , Isabelle Navizet
Physical Chemistry Chemical Physics, 2019, 21 (8), pp.4613-4623. ⟨10.1039/C8CP07352J⟩
Journal articles hal-02429390v1

QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies Through a Superoxide Ion

Romain Berraud-Pache , Roland Lindh , Isabelle Navizet
Journal of Physical Chemistry B, 2018, ⟨10.1021/acs.jpcb.8b00642⟩
Journal articles hal-01769603v1

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems

Romain Berraud-Pache , Cristina Garcia-Iriepa , Isabelle Navizet
Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00116⟩
Journal articles hal-01769590v1

Chemi- and Bioluminescence of Cyclic Peroxides

Morgane Vacher , Ignacio Fdez. Galván , Bo-Wen Ding , Stefan Schramm , Romain Berraud-Pache
Chemical Reviews, 2018, ⟨10.1021/acs.chemrev.7b00649⟩
Journal articles hal-01769524v1

Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

Cloé Azarias , Miguel-Armando Ponce-Vargas , Isabelle Navizet , Paul Fleurat-Lessard , Anthony Romieu
Physical Chemistry Chemical Physics, 2018, 20 (17), pp.12120-12128. ⟨10.1039/C8CP01587B⟩
Journal articles hal-01769653v1
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Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water

Cristina Garcia-Iriepa , Pauline Gosset , Romain Berraud-Pache , Madjid Zemmouche , Gregory Taupier
Journal of Chemical Theory and Computation, 2018, 14 (4), pp.2117 - 2126. ⟨10.1021/acs.jctc.7b01240⟩
Journal articles hal-01769577v1

Beetle luciferases with naturally red- and blue-shifted emission

César Carrasco-López , Juliana Ferreira , Nathan Lui , Stefan Schramm , Romain Berraud-Pache
Life Science Alliance, 2018, 1 (4), pp.e201800072
Journal articles hal-02047299v1

Mechanistic investigations of the 2-coumaranone chemiluminescence

Stefan Schramm , Isabelle Navizet , Durga Prasad Karothu , Pascal Oesau , Veronika Bensmann
Physical Chemistry Chemical Physics, 2017, 19 (34), pp.22852 - 22859. ⟨10.1039/C7CP03425C⟩
Journal articles hal-01581399v1

The Light Emitter of the 2-Coumar­anone Chemiluminescence: Theoretical and Experimental Elucidation of a Possible Model for Bioluminescent Systems

Stefan Schramm , Isabelle Navizet , Panče Naumov , Naba K. Nath , Romain Berraud-Pache
European Journal of Inorganic Chemistry, 2016, 2016 (4), pp.678-681. ⟨10.1002/ejoc.201501515⟩
Journal articles hal-01334763v1

QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect

Romain Berraud-Pache , Isabelle Navizet
Physical Chemistry Chemical Physics, 2016, 18, ⟨10.1039/c6cp02585d⟩
Journal articles hal-01496834v1

Investigations on the synthesis and chemiluminescenceof novel 2-coumaranones - II

S. Schramm , Luiz Francisco Monteiro Leite Ciscato , Pascal Oeseau , Reimar Krieg , Jan Frank Richter
ARKIVOC - Online Journal of Organic Chemistry, 2015, 2015 (5), pp.44-59. ⟨10.3998/ark.5550190.p009.044⟩
Journal articles hal-01138602v1

S0 -> S3 transition in recombination products of photodissociated dihalomethanes

I. Fdez Galvan , H.-Y. Xiao , Isabelle Navizet , Y.-J. Liu , R. Lindh
Molecular Physics, 2014, 112 (5-6), pp.575-582. ⟨10.1080/00268976.2013.832429⟩
Journal articles hal-01067659v1

Approximate density functional theory for complex photoreactions in biological systems

Nicolas Ferré , Miquel Huix-Rotllant , Michael Filatov , Samer Gozem , Igor Schapiro
Abstracts of Papers of the American Chemical Society, 2014, 247
Journal articles hal-01415164v1

The synthesis of a corrole analogue of aquacobalamin (vitamin B12a) and its ligand substitution reactions.

C. F. Zipp , J. P. Michael , M. A. Fernandes , S. Mathura , C. B. Perry
Inorganic Chemistry, 2014, 53 (9), pp.4418-29. ⟨10.1021/ic5000793⟩
Journal articles hal-01067672v1

Bioluminescence of Obelin: identification of the light emitters using QM/MM models

Shufeng Chen , Isabelle Navizet , Roland Lindh , Yajun Liu , Nicolas Ferré
Luminescence, 2014, 29, pp.19--19
Journal articles hal-01415170v1

Hybride QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter

S.-F. Chen , Isabelle Navizet , R. Lindh , Y.-J. Liu , N. Ferré
Journal of Physical Chemistry B, 2014, 118 (11), pp.2896-2903. ⟨10.1021/jp412198w⟩
Journal articles hal-01067667v1

DFT studies of trans and cis influences in the homolysis of the Co-C bond in models of the alkylcobalamins.

P. P. Govender , Isabelle Navizet , C. B. Perry , H. M. Marques
Journal of Physical Chemistry A, 2013, 117 (14), pp.3057-68. ⟨10.1021/jp311788t⟩
Journal articles hal-00840138v1

The preparation of N-acetyl-Co(III)-microperoxidase-8 (NAcCoMP8) and its ligand substitution reactions: A comparison with aquacobalamin (vitamin B12a).

S. Mathura , D. Sannasy , A. S. de Soussa , C. B. Perry , Isabelle Navizet
Journal of Inorganic Biochemistry, 2013, 123 (1), pp.66-79. ⟨10.1016/j.jinorgbio.2013.03.001⟩
Journal articles hal-00835790v1

Investigations on the synthesis and chemiluminescence of novel 2-coumaranones

S. Schramm , D. Weiss , Isabelle Navizet , D. Roca-Sanjuan , H. Brandl
ARKIVOC - Online Journal of Organic Chemistry, 2013, iii (1), pp.174-188
Journal articles hal-00836192v1

Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

Isabelle Navizet , D. Roca-Sanjuan , L. Yue , Y.-J. Liu , N. Ferré
Photochemistry and Photobiology, 2013, 89 (2), pp.319-25. ⟨10.1111/php.12007⟩
Journal articles hal-00751875v1

Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study

S.-F. Chen , Isabelle Navizet , D. Roca-Sanjuan , R. Lindh , N. Ferré
Journal of Chemical Theory and Computation, 2012, 8 (8), pp.2796−2807. ⟨10.1021/ct300356j⟩
Journal articles hal-00749387v1

cis influence in models of cobalt corrins by DFT and TD-DFT studies.

Isabelle Navizet , C. B. Perry , P. P. Govender , H. M. Marques
Journal of Physical Chemistry B, 2012, 116 (30), pp.8836-45. ⟨10.1021/jp304007a⟩
Journal articles hal-00749807v1

The cis influence of the corrin in vitamin B12 models

P. P. Govender , Isabelle Navizet , C. B. Perry , H. M. Marques
Chemical Physics Letters, 2012, 550 (1), pp.150-155. ⟨10.1016/j.cplett.2012.08.061⟩
Journal articles hal-00749810v1

WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!

Daniel Roca-Sanjuán , Mickaël G. Delcey , Isabelle Navizet , Nicolas Ferré , Ya-Jun Liu
Luminescence, 2012, 27 (2), pp.155--156
Journal articles hal-01415187v1

The chemistry of bioluminescence: an analysis of chemical functionalities.

Isabelle Navizet , Y.-J. Liu , N. Ferré , D. Roca-Sanjuan , R. Lindh
ChemPhysChem, 2011, 12 (17), pp.3064-76. ⟨10.1002/cphc.201100504⟩
Journal articles hal-00749782v1

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

D. Roca-Sanjuan , M. G. Delcey , Isabelle Navizet , N. Ferré , Y.-J. Liu
Journal of Chemical Theory and Computation, 2011, 7 (12), pp.4060-4069. ⟨10.1021/ct2004758⟩
Journal articles hal-00749790v1

Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

M. Marazzi , Isabelle Navizet , R. Lindh , L. M. Frutos
Journal of Chemical Theory and Computation, 2011, 8 (4), pp.1351-1359. ⟨10.1021/ct300114w⟩
Journal articles hal-00749801v1

Systematic Theoretical Investigation on the Light Emitter of Firefly

S.-F. Chen , Y.-J. Liu , Isabelle Navizet , N. Ferre , W.-H. Fang
Journal of Chemical Theory and Computation, 2011, 7 (3), pp.798--803. ⟨10.1021/ct200045q⟩
Journal articles hal-00692848v1

On the formation of S2O at low energies: An ab initio study

Isabelle Navizet , N. Komiha , Roberto Linguerri , Gilberte Chambaud , P. Rosmus
Chemical Physics Letters, 2010, 500 (4-6), pp.207-210. ⟨10.1016/j.cplett.2010.10.012⟩
Journal articles hal-00712853v1

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.

Isabelle Navizet , Y.-J. Liu , N. Ferré , H.-Y. Xiao , W.-H. Fang
Journal of the American Chemical Society, 2010, 132 (2), pp.706-12. ⟨10.1021/ja908051h⟩
Journal articles hal-00749370v1

Electronic spectrum of the AlC(2) radical.

E. Chasovskikh , E. B. Jochnowitz , E. Kim , J.P. Maier , Isabelle Navizet
Journal of Physical Chemistry A, 2007, 111 (47), pp.11986-9. ⟨10.1021/jp075169e⟩
Journal articles hal-00749393v1

The spin-orbit coupling in the bond formation region of the electronic ground states of O-3(+), S-3(+) and SO2+

Isabelle Navizet , Gilberte Chambaud , P. Rosmus , N. Komiha
Chemical Physics, 2006, 329 (1-3), pp.251--255. ⟨10.1016/j.chemphys.2006.06.008⟩
Journal articles hal-00693722v1

Vibrations in the B4 rhombic structure

Roberto Linguerri , Isabelle Navizet , P. Rosmus , S. Carter , J. P. Maier
Journal of Chemical Physics, 2005, 122 (3), pp.034301. ⟨10.1063/1.1828045⟩
Journal articles hal-00712811v1

The asymptotic region of the potential energy surfaces relevant for the O(P-3)+SO(X-3 Sigma(-)) reaction

Isabelle Navizet , P. Rosmus
Chemical Physics Letters, 2005, 411 (4-6), pp.457--462. ⟨10.1016/j.cplett.2005.06.054⟩
Journal articles hal-00693799v1

Vibrations in the B4 rhombic structure.

Roberto Linguerri , Isabelle Navizet , P. Rosmus , S. Carter , J.P. Maier
Journal of Chemical Physics, 2005, 122 (3), pp.34301. ⟨10.1063/1.1828045⟩
Journal articles hal-00749402v1

Probing protein mechanics: residue-level properties and their use in defining domains.

Isabelle Navizet , F. Cailliez , R. Lavery
Biophysical Journal, 2004, 87, pp.1426-1435
Journal articles hal-00313397v1

Myosin flexibility: Structural domains and collective vibrations

Isabelle Navizet , Richard Lavery , Robert L. Jernigan
Proteins: Structure, Function, and Genetics, 2004, 54 (3), pp.384-393. ⟨10.1002/prot.10476⟩
Journal articles hal-01334970v1

Probing Protein Mechanics: Residue-Level Properties and Their Use in Defining Domains

Isabelle Navizet , Fabien Cailliez , Richard Lavery
Biophysical Journal, 2004, 87 (3), pp.1426-1435. ⟨10.1529/biophysj.104.042085⟩
Journal articles hal-01334981v1

Myosin flexibility: structural domains and collective vibrations.

Isabelle Navizet , R. Lavery , Rl Jernigan
Proteins - Structure, Function and Bioinformatics, 2004, 54, pp.384-393
Journal articles hal-00313399v1

Important fluctuation dynamics of large protein structures are preserved upon coarse-grained renormalization

P. Doruker , Isabelle Navizet , R. L. Jernigan , R. Hernandez
International Journal of Quantum Chemistry, 2002, 90 (2), pp.822-837. ⟨10.1002/qua.955⟩
Journal articles hal-00750112v1

Umbrella Sampling for the estimation of the free energy barrier of Pi release in Myosin

Matthieu Caruel , Fabrice Detrez , Isabelle Navizet , Robin Manevy
ESB2022 Congress, Jun 2022, Porto, Portugal
Conference papers hal-03727763v1

Étude mécanique d'une protéine du muscle

Robin Manevy , M Caruel , Fabrice Detrez , Isabelle Navizet
Journée thématique Biomécanque et Biomatériaux, Apr 2021, Paris, France
Conference papers hal-03675502v1

Modelling absorption and emission spectra to better understand firefly bioluminescence system

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
Modelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France
Conference papers hal-02495217v1

Spectroscopie de chromophores issus de la bioluminescence dans un solvant ou une protéine

Isabelle Navizet
10 ans du laboratoire MSME, May 2019, Noisy-Champs, France
Conference papers hal-02495221v1

Importance of the modelling of the surrounding environment: example of absorption and emission spectra of oxyluciferin analogues.

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
7th Chinese-French Workshop in Theoretical Chemistry (CFWTC2019), May 2019, Toulouse, France
Conference papers hal-02495212v1

Theoretical insights to understand when Bioluminescence and Fluorescence spectra should be alike or not

Isabelle Navizet , Cristina Garcia-Iriepa , Romain Berraud-Pache , Madjid Zemmouche
Journées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France
Conference papers hal-02495194v1

Fluorescence emission of the oxyluciferin and some of its analogues by QM and QM/MM methods

Madjid Zemmouche , Cristina Garcia-Iriepa , Isabelle Navizet
Journées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France
Conference papers hal-02495199v1

Multiscale modelling of the light emitter system in firefly bioluminescence

Isabelle Navizet
Frontiers in Multiscale Modelling of Photoreceptor Proteins, Igor Schapiro; Maria-Andrea Mroginski, Nov 2019, Tel Aviv, Israel
Conference papers hal-02495204v1

Theoretical studies of fireflies bioluminescence

Isabelle Navizet
60 ans du laboratoire de biochimie théorique, IBPC, Chantal Prevost; Fabio Sterpone; Guillaume Stirnemann, Apr 2019, Paris, France
Conference papers hal-02495188v1

Theoretical studies of bioluminescence of fireflies : how to predict the color?

Isabelle Navizet , Cristina Garcia-Iriepa , Madjid Zemmouche , Romain Berraud-Pache
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

The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.

Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
Journées GDR TheMS2019, Nov 2019, Orsay, France
Conference papers hal-02495205v1

Computational Investigation on Bioluminescence of NanoLuc-Furimamide Complex: Effect of Protonation

Mehdi Sahihi , Isabelle Navizet
Journées 2019 de la Société Française de Photobiologie,, Nov 2019, Paris, France
Conference papers hal-02495197v1

QM/MM study of the fluorescence emission of the oxyluciferin and some of its analogues

Madjid Zemmouche , Cristina Garcia-Iriepa , Isabelle Navizet
JTMS Journées "Théorie, Modélisation et Simulations", Jun 2019, Paris, France
Conference papers hal-02495201v1

Analyzing the influence of the surrounding in the emission of fireflies' oxyluciferin chemical forms

Cristina Garcia-Iriepa , Madjid Zemmouche , Isabelle Navizet
Ab-initio modelling of molecular processes under confinement (MOLIM), Dec 2018, Madrid, Spain
Conference papers hal-02048015v1

How theoretical simulations can help to a better understanding of firefly bioluminescence ?

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
20th International Symposium on Bioluminescence & Chemiluminescence, May 2018, Nantes, France
Conference papers hal-01826634v1

Revealing Spectroscopic Features of Firefly Oxyluciferin and its Analogues by QM/MM methods

Cristina Garcia-Iriepa , Isabelle Navizet
20th International Symposium on Bioluminescence & Chemiluminescence (ISBC 2018), May 2018, Nantes, France
Conference papers hal-01826856v1

Is the tautomerization of firefly oxyluciferin feasible at the excited state inside the protein?

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa
Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy
Conference papers hal-01826627v1

QM/MM with Molcas/Tinker

Isabelle Navizet
The 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden
Conference papers hal-01793201v1

Role of the environment in bioluminescence emission: QM/MM study

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa
11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany
Conference papers hal-01703281v1

Blue-Green-Red bioluminescence: theoretical insights, Japanese Symposium of Bioluminescence and Chemiluminescence

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa
Japanese Symposium of Bioluminescence and Chemiluminescence , Oct 2017, Tokyo, Japan
Conference papers hal-01793139v1

Theoretical study of a red-emitter of firefly oxyluciferin

Romain Berraud-Pache , Isabelle Navizet
Chemical Physics Conference (CPC2016), Oct 2016, Nancy, France
Conference papers hal-01703254v1

Theoretical study of excited state in a bioluminescent reaction

Romain Berraud-Pache , Isabelle Navizet
Excited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France
Conference papers hal-01703263v1

Calcul QM/MM sur un nouvel émetteur de la luciférine

Romain Berraud-Pache , Isabelle Navizet
Rencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France
Conference papers hal-01703171v1

QM/MM study of firefly bioluminescence

Isabelle Navizet
The 8th Molecular Quantum Mechanics, Roland Lindh, Jun 2016, Uppsala, Sweden
Conference papers hal-01703120v1

A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated Bioluminescence

Stefan Schramm , Isabelle Navizet , Pascal Oesau , Dieter Weiss , Rainer Beckert
International Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan
Conference papers hal-01703202v1

QM/MM calculations of light emission in firefly

Isabelle Navizet , Romain Berraud-Pache
International Workshop on Bioluminescence, Sep 2015, Beijing, China
Conference papers hal-01703147v1

DFT/MM approach

Isabelle Navizet
CECAM DeMon Tutorial School, May 2015, Orsay, France
Conference papers hal-01793189v1

CASPT2 QM/MM calculations on bioluminescent systems

Isabelle Navizet
CFCAM "discussion meeting: Excited states from small molecules to more complex systems", Apr 2014, Marne-la-Vallée, France
Conference papers hal-01793703v1

Systèmes bioluminescents: ce qu’apportent les études théoriques

Isabelle Navizet
Journées Modélisation Paris, Sep 2014, Paris, France
Conference papers hal-01793089v1

DFT study of chemiluminescence and fluorescence of coumaranone derivatives

Isabelle Navizet
International Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden
Conference papers hal-01703228v1

The light inside the fireflies: A QMMM study

Isabelle Navizet
4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China
Conference papers hal-00840143v1

Light emission in firefly: a theoretical study

Isabelle Navizet
17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1
Conference papers hal-00841417v1

Mechanistic insights into chemiluminescent decomposition of firefly dioxetanone

Isabelle Navizet
17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1
Conference papers hal-00841423v1

Light emision in firefly: a QMMM study

Isabelle Navizet
CECAM New QM/MM opportunities for in silico macromolecular photochemistry Workshop, Mar 2012, Lyon, France. pp.1
Conference papers hal-00778009v1

Modelling of firefly light emission system.

Isabelle Navizet , Y.-J. Liu , S.-F. Chen , H.-Y. Xiao , N. Ferré
Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1
Conference papers hal-00778006v1

Theoretical Approach for Investigating Color-Modulation in Bioluminescence

Isabelle Navizet , Y.-J. Liu , N. Ferré , R. Lindh
40th South African Chemical Institute National Convention SACI2011 and Federation of African Chemical Societies meeting, Jan 2011, Johannesburg, South Africa
Conference papers hal-00777999v1

Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach

Isabelle Navizet , Y.-J. Liu , N. Ferré , R. Lindh
16th International Symposium on Bioluminescence and Chemiluminescence (ISBC), Apr 2010, Lyon, France. pp.1
Conference papers hal-00777989v1

Etude par dynamique moléculaire et approaches QMMM d'une réaction de phosphorylation au sein de la tyrosine kinase d'E. Coli.

Isabelle Navizet
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

Dynamique moléculaire et calculs QMMM pour l'étude d'une tyrosine kinase,

Isabelle Navizet
Journée Modélisation de l'ENS-ENSCP, Paris, France, June, 16-17, 2008, (20 min)., Jun 2008, Paris, France. pp.1
Conference papers hal-00777974v1
Image document

Modelling Absorption Spectra of Furimamide-Nanoluciferase System

Houda Moumene , Etienne Mangaud , Isabelle Navizet
Journée du laboratoire MSME, Sep 2022, Marne La Vallée, France
Conference poster hal-03776478v1

Estimation of the free energy barrier of the step of P i release in myosin VI cycle

Matthieu Caruel , Fabrice Detrez , Isabelle Navizet
ESB 2022 Congress, Jun 2022, Porto, Portugal
Conference poster hal-03727769v1

Identification of free energy barriers associated with transition in Myosin cycle using Umbrella Sampling

Robin Manevy , Isabelle Navizet , M Caruel , Fabrice Detrez
Workshop Les Houches Protein Dynamics, May 2021, Les Houches, France
Conference poster hal-03675520v1
Image document

Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation

Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
20th International Symposium on Bioluminescence and Chemiluminescence ISBC, May 2018, Nantes, France. 14, pp.2117 - 2126, 2018
Conference poster hal-01799613v1
Image document

Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation

Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
JTMS 2018 : Journées "Théorie, Modélisation et Simulation", May 2018, Paris, France. 14, pp.2117 - 2126, 2018
Conference poster hal-01799623v1

Studying the Photochemical Properties of Firefly Oxyluciferin and its Analogues by QM/MM methods

Cristina Garcia-Iriepa , Isabelle Navizet
Photoinduced Processes in Embedded Systems (PPES 2018), Jun 2018, Pisa, Italy
Conference poster hal-01826857v1

Keto-enol tautomerization on the bioluminescence emitter in fireflies

Romain Berraud-Pache , Isabelle Navizet
11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany.
Conference poster hal-01703272v1

QM/MM calculation on a red emitter of firefly oxyluciferin

Romain Berraud-Pache , Isabelle Navizet
Modeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France.
Conference poster hal-01703308v1

Modeling Chemiluminence and fluorescence of coumaranone derivatives

Isabelle Navizet , Stefan Schramm
Modeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France.
Conference poster hal-01703314v1

QM/MM Calculation on a red emitter of firefly oxyluciferin

Romain Berraud-Pache , Isabelle Navizet
The first MOLIM General Meeting, Aug 2015, Noisy-champs, France.
Conference poster hal-01703300v1

QM/MM Study of Bioluminescent Systems

Isabelle Navizet
QM/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

Theoretical Studies of Chemiluminescence

Cristina Garcia-Iriepa , Isabelle Navizet , Romain Berraud-Pache
Luis 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