Co-auteurs

Nombre de documents

71

Publications Isabelle Navizet


Article dans une revue38 documents

  • Cloé Azarias, Miguel Ponce Vargas, Isabelle Navizet, Paul Fleurat-Lessard, Anthony Romieu, et al.. Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 〈10.1039/C8CP01587B〉. 〈hal-01769653〉
  • Romain Berraud-Pache, Cristina Garcia-Iriepa, Isabelle Navizet. Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems. Frontiers in Chemistry, Frontiers, 2018, 6, 〈10.3389/fchem.2018.00116〉. 〈hal-01769590〉
  • Morgane Vacher, Ignacio Fdez. Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, et al.. Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews, American Chemical Society, 2018, 〈10.1021/acs.chemrev.7b00649〉. 〈hal-01769524〉
  • Cristina Garcia-Iriepa, Pauline Gosset, Romain Berraud-Pache, Madjid Zemmouche, Gregory Taupier, et al.. Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (4), pp.2117 - 2126. 〈10.1021/acs.jctc.7b01240〉. 〈hal-01769577〉
  • Romain Berraud-Pache, Roland Lindh, Isabelle Navizet. QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies Through a Superoxide Ion. Journal of Physical Chemistry B, American Chemical Society, 2018, 〈10.1021/acs.jpcb.8b00642〉. 〈hal-01769603〉
  • Stefan Schramm, Isabelle Navizet, Durga Prasad Karothu, Pascal Oesau, Veronika Bensmann, et al.. Mechanistic investigations of the 2-coumaranone chemiluminescence. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (34), pp.22852 - 22859. 〈10.1039/C7CP03425C〉. 〈hal-01581399〉
  • Romain Berraud-Pache, Isabelle Navizet. QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, 18, 〈10.1039/c6cp02585d〉. 〈hal-01496834〉
  • Stefan Schramm, Isabelle Navizet, Panče Naumov, Naba K. Nath, Romain Berraud-Pache, et al.. The Light Emitter of the 2-Coumar­anone Chemiluminescence: Theoretical and Experimental Elucidation of a Possible Model for Bioluminescent Systems. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2016, 2016 (4), pp.678-681. 〈10.1002/ejoc.201501515〉. 〈hal-01334763〉
  • S. Schramm, Luiz Monteiro Leite Ciscato, Pascal Oeseau, Reimar Krieg, Jan Richter, et al.. Investigations on the synthesis and chemiluminescenceof novel 2-coumaranones - II. ARKIVOC - Online Journal of Organic Chemistry, Arkat USA Inc, 2015, 2015 (5), pp.44-59. 〈10.3998/ark.5550190.p009.044〉. 〈hal-01138602〉
  • Nicolas Ferré, Miquel Huix-Rotllant, Michael Filatov, Samer Gozem, Igor Schapiro, et al.. Approximate density functional theory for complex photoreactions in biological systems. Abstracts of Papers of the American Chemical Society, American Chemical Society, 2014, 247. 〈hal-01415164〉
  • Shufeng Chen, Isabelle Navizet, Roland Lindh, Yajun Liu, Nicolas Ferré. Bioluminescence of Obelin: identification of the light emitters using QM/MM models. Luminescence, Wiley, 2014, 29, pp.19--19. 〈hal-01415170〉
  • I. Fdez Galvan, H.-Y. Xiao, Isabelle Navizet, Y.-J. Liu, R. Lindh. S0 -> S3 transition in recombination products of photodissociated dihalomethanes. Molecular Physics, Taylor & Francis, 2014, 112 (5-6), pp.575-582. 〈10.1080/00268976.2013.832429〉. 〈hal-01067659〉
  • S.-F. Chen, Isabelle Navizet, R. Lindh, Y.-J. Liu, N. Ferré. Hybride QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (11), pp.2896-2903. 〈10.1021/jp412198w〉. 〈hal-01067667〉
  • C. Zipp, J. Michael, M. Fernandes, S. Mathura, C. B. Perry, et al.. The synthesis of a corrole analogue of aquacobalamin (vitamin B12a) and its ligand substitution reactions.. Inorganic Chemistry, American Chemical Society, 2014, 53 (9), pp.4418-29. 〈10.1021/ic5000793〉. 〈hal-01067672〉
  • Isabelle Navizet, D. Roca-Sanjuan, L. Yue, Y.-J. Liu, N. Ferré, et al.. Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?. Photochemistry and Photobiology, Wiley, 2013, 89 (2), pp.319-25. 〈10.1111/php.12007〉. 〈hal-00751875〉
  • S. Schramm, D. Weiss, Isabelle Navizet, D. Roca-Sanjuan, H. Brandl, et al.. Investigations on the synthesis and chemiluminescence of novel 2-coumaranones. ARKIVOC - Online Journal of Organic Chemistry, Arkat USA Inc, 2013, iii (1), pp.174-188. 〈hal-00836192〉
  • S. Mathura, D. Sannasy, A. S. De Soussa, C. B. Perry, Isabelle Navizet, et al.. The preparation of N-acetyl-Co(III)-microperoxidase-8 (NAcCoMP8) and its ligand substitution reactions: A comparison with aquacobalamin (vitamin B12a).. Journal of Inorganic Biochemistry, Elsevier, 2013, 123 (1), pp.66-79. 〈10.1016/j.jinorgbio.2013.03.001〉. 〈hal-00835790〉
  • P. Govender, Isabelle Navizet, C. Perry, H. Marques. DFT studies of trans and cis influences in the homolysis of the Co-C bond in models of the alkylcobalamins.. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (14), pp.3057-68. 〈10.1021/jp311788t〉. 〈hal-00840138〉
  • S.-F. Chen, Isabelle Navizet, D. Roca-Sanjuan, R. Lindh, N. Ferré, et al.. Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study. J. Chem. Theory Comput., 2012, 8 (8), pp.2796−2807. 〈10.1021/ct300356j〉. 〈hal-00749387〉
  • Daniel Roca-Sanjuán, Mickaël G. Delcey, Isabelle Navizet, Nicolas Ferré, Ya-Jun Liu, et al.. WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!. Luminescence, Wiley, 2012, 27 (2), pp.155--156. 〈hal-01415187〉
  • Isabelle Navizet, C. Perry, P. Govender, H. Marques. cis influence in models of cobalt corrins by DFT and TD-DFT studies.. Journal of Physical Chemistry B, American Chemical Society, 2012, 116 (30), pp.8836-45. 〈10.1021/jp304007a〉. 〈hal-00749807〉
  • P. Govender, Isabelle Navizet, C. Perry, H. Marques. The cis influence of the corrin in vitamin B12 models. Chemical Physics Letters, Elsevier, 2012, 550 (1), pp.150-155. 〈10.1016/j.cplett.2012.08.061〉. 〈hal-00749810〉
  • Isabelle Navizet, Y.-J. Liu, N. Ferré, D. Roca-Sanjuan, R. Lindh. The chemistry of bioluminescence: an analysis of chemical functionalities.. ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (17), pp.3064-76. 〈10.1002/cphc.201100504〉. 〈hal-00749782〉
  • D. Roca-Sanjuan, M. Delcey, Isabelle Navizet, N. Ferré, Y.-J. Liu, et al.. Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (12), pp.4060-4069. 〈10.1021/ct2004758〉. 〈hal-00749790〉
  • M. Marazzi, Isabelle Navizet, R. Lindh, L. Frutos. Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 8 (4), pp.1351-1359. 〈10.1021/ct300114w〉. 〈hal-00749801〉
  • S.-F. Chen, Y.-J. Liu, Isabelle Navizet, N. Ferre, W.-H. Fang, et al.. Systematic Theoretical Investigation on the Light Emitter of Firefly. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (3), pp.798--803. 〈10.1021/ct200045q〉. 〈hal-00692848〉
  • Isabelle Navizet, Y.-J. Liu, N. Ferré, H.-Y. Xiao, W.-H. Fang, et al.. Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.. Journal of the American Chemical Society, American Chemical Society, 2010, 132 (2), pp.706-12. 〈10.1021/ja908051h〉. 〈hal-00749370〉
  • Isabelle Navizet, N. Komiha, Roberto Linguerri, Gilberte Chambaud, P. Rosmus. On the formation of S2O at low energies: An ab initio study. Chemical Physics Letters, Elsevier, 2010, 500 (4-6), pp.207-210. 〈10.1016/j.cplett.2010.10.012〉. 〈hal-00712853〉
  • E. Chasovskikh, E. Jochnowitz, E. Kim, J.P. Maier, Isabelle Navizet. Electronic spectrum of the AlC(2) radical.. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (47), pp.11986-9. 〈10.1021/jp075169e〉. 〈hal-00749393〉
  • Isabelle Navizet, Gilberte Chambaud, P. Rosmus, N. Komiha. The spin-orbit coupling in the bond formation region of the electronic ground states of O-3(+), S-3(+) and SO2+. Chemical Physics, Elsevier, 2006, 329 (1-3), pp.251--255. 〈10.1016/j.chemphys.2006.06.008〉. 〈hal-00693722〉
  • Isabelle Navizet, P. Rosmus. The asymptotic region of the potential energy surfaces relevant for the O(P-3)+SO(X-3 Sigma(-)) reaction. Chemical Physics Letters, Elsevier, 2005, 411 (4-6), pp.457--462. 〈10.1016/j.cplett.2005.06.054〉. 〈hal-00693799〉
  • Roberto Linguerri, Isabelle Navizet, P. Rosmus, S. Carter, J.P. Maier. Vibrations in the B4 rhombic structure.. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (3), pp.34301. 〈10.1063/1.1828045〉. 〈hal-00749402〉
  • Roberto Linguerri, Isabelle Navizet, P. Rosmus, S. Carter, J. P. Maier. Vibrations in the B4 rhombic structure. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (3), pp.034301. 〈10.1063/1.1828045〉. 〈hal-00712811〉
  • Isabelle Navizet, F. Cailliez, R. Lavery. Probing protein mechanics: residue-level properties and their use in defining domains.. Biophys J, 2004, 87, pp.1426-1435. 〈hal-00313397〉
  • Isabelle Navizet, Richard Lavery, Robert L. Jernigan. Myosin flexibility: Structural domains and collective vibrations. Proteins: Structure, Function, and Genetics, Wiley, 2004, 54 (3), pp.384-393. 〈10.1002/prot.10476〉. 〈hal-01334970〉
  • Isabelle Navizet, R. Lavery, Rl Jernigan. Myosin flexibility: structural domains and collective vibrations.. Proteins - Structure, Function and Bioinformatics, Wiley, 2004, 54, pp.384-393. 〈hal-00313399〉
  • Isabelle Navizet, Fabien Cailliez, Richard Lavery. Probing Protein Mechanics: Residue-Level Properties and Their Use in Defining Domains. Biophysical Journal, Biophysical Society, 2004, 87 (3), pp.1426-1435. 〈10.1529/biophysj.104.042085〉. 〈hal-01334981〉
  • P. Doruker, Isabelle Navizet, R. Jernigan, R. Hernandez. Important fluctuation dynamics of large protein structures are preserved upon coarse-grained renormalization. International Journal of Quantum Chemistry, Wiley, 2002, 90 (2), pp.822-837. 〈10.1002/qua.955〉. 〈hal-00750112〉

Communication dans un congrès25 documents

  • Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Is the tautomerization of firefly oxyluciferin feasible at the excited state inside the protein?. Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. 〈https://www1.dcci.unipi.it/ppes/index.html〉. 〈hal-01826627〉
  • Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. How theoretical simulations can help to a better understanding of firefly bioluminescence ?. 20th International Symposium on Bioluminescence & Chemiluminescence, May 2018, Nantes, France. 〈https://isbc-2018.sciencesconf.org/〉. 〈hal-01826634〉
  • Cristina Garcia-Iriepa, Isabelle Navizet. Revealing Spectroscopic Features of Firefly Oxyluciferin and its Analogues by QM/MM methods. 20th International Symposium on Bioluminescence & Chemiluminescence (ISBC 2018), May 2018, Nantes, France. 〈hal-01826856〉
  • Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Role of the environment in bioluminescence emission: QM/MM study. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany. 〈http://www.watoc2017.com/words-of-welcome.html〉. 〈hal-01703281〉
  • Isabelle Navizet. QM/MM with Molcas/Tinker. The 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden. 〈http://www.kemi.uu.se/molcas/〉. 〈hal-01793201〉
  • Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Blue-Green-Red bioluminescence: theoretical insights, Japanese Symposium of Bioluminescence and Chemiluminescence. Japanese Symposium of Bioluminescence and Chemiluminescence , Oct 2017, Tokyo, Japan. 〈hal-01793139〉
  • Isabelle Navizet. QM/MM study of firefly bioluminescence. The 8th Molecular Quantum Mechanics, Jun 2016, Uppsala, Sweden. 2016, 〈http://www-conference.slu.se/mqm2016/index.html〉. 〈hal-01703120〉
  • Romain Berraud-Pache, Isabelle Navizet. Theoretical study of excited state in a bioluminescent reaction. Excited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France. 〈http://escs2016.chimie-paristech.fr/index.html〉. 〈hal-01703263〉
  • Romain Berraud-Pache, Isabelle Navizet. Theoretical study of a red-emitter of firefly oxyluciferin. Chemical Physics Conference (CPC2016), Oct 2016, Nancy, France. 〈http://cpc2016nancy.wixsite.com/website/program〉. 〈hal-01703254〉
  • Romain Berraud-Pache, Isabelle Navizet. Calcul QM/MM sur un nouvel émetteur de la luciférine. Rencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France. 〈http://rctf2016.univ-lyon1.fr/fr〉. 〈hal-01703171〉
  • Stefan Schramm, Isabelle Navizet, Pascal Oesau, Dieter Weiss, Rainer Beckert. A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated Bioluminescence. International Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan. 〈hal-01703202〉
  • Isabelle Navizet, Romain Berraud-Pache. QM/MM calculations of light emission in firefly . International Workshop on Bioluminescence, Sep 2015, Beijing, China. 〈http://chem1.bnu.edu.cn/lyj/IWB1.htm〉. 〈hal-01703147〉
  • Isabelle Navizet. DFT/MM approach. CECAM DeMon Tutorial School, May 2015, Orsay, France. 〈https://www.cecam.org/workshop-1139.html〉. 〈hal-01793189〉
  • Isabelle Navizet. DFT study of chemiluminescence and fluorescence of coumaranone derivatives. International Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden. 〈hal-01703228〉
  • Isabelle Navizet. Systèmes bioluminescents: ce qu’apportent les études théoriques. Journées Modélisation Paris, Sep 2014, Paris, France. 〈http://molsim.info/journees2014/〉. 〈hal-01793089〉
  • Isabelle Navizet. CASPT2 QM/MM calculations on bioluminescent systems. CFCAM "discussion meeting: Excited states from small molecules to more complex systems", Apr 2014, Marne-la-Vallée, France. 〈hal-01793703〉
  • Isabelle Navizet. The light inside the fireflies: A QMMM study. 4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China. 〈hal-00840143〉
  • Isabelle Navizet. Mechanistic insights into chemiluminescent decomposition of firefly dioxetanone. Wiley Luminescence The Journal of Biological and Chemical Luminescence. 17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1. 〈hal-00841423〉
  • Isabelle Navizet. Light emission in firefly: a theoretical study. Wiley Luminescence The Journal of Biological and Chemical Luminescence. 17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1. 〈hal-00841417〉
  • Isabelle Navizet. Light emision in firefly: a QMMM study. ENS Lyon. CECAM New QM/MM opportunities for in silico macromolecular photochemistry Workshop, Mar 2012, Lyon, France. pp.1. 〈hal-00778009〉
  • Isabelle Navizet, Y.-J. Liu, S.-F. Chen, H.-Y. Xiao, N. Ferré, et al.. Modelling of firefly light emission system.. Universite de Marseille. Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1. 〈hal-00778006〉
  • Isabelle Navizet, Y.-J. Liu, N. Ferré, R. Lindh. Theoretical Approach for Investigating Color-Modulation in Bioluminescence. 40th South African Chemical Institute National Convention SACI2011 and Federation of African Chemical Societies meeting, Jan 2011, Johannesburg, South Africa. 〈hal-00777999〉
  • Isabelle Navizet, Y.-J. Liu, N. Ferré, R. Lindh. Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach. JOHN WILEY. 16th International Symposium on Bioluminescence and Chemiluminescence (ISBC), Apr 2010, Lyon, France. pp.1. 〈hal-00777989〉
  • Isabelle Navizet. Dynamique moléculaire et calculs QMMM pour l'étude d'une tyrosine kinase,. ENS-ENSCP. Journée Modélisation de l'ENS-ENSCP, Paris, France, June, 16-17, 2008, (20 min)., Jun 2008, Paris, France. pp.1. 〈hal-00777974〉
  • Isabelle Navizet. Etude par dynamique moléculaire et approaches QMMM d'une réaction de phosphorylation au sein de la tyrosine kinase d'E. Coli.. Universite de Rennes. 11ème Rencontre des Chimistes Théoriciens Francophones (XI RCTF), Dinard, France, June 30- July 4, 2008., Jun 2008, Dinard, France. pp.1. 〈hal-00777978〉

Poster7 documents

  • Cristina Garcia-Iriepa, Isabelle Navizet. Studying the Photochemical Properties of Firefly Oxyluciferin and its Analogues by QM/MM methods. Photoinduced Processes in Embedded Systems (PPES 2018), Jun 2018, Pisa, Italy. 〈hal-01826857〉
  • Madjid Zemmouche, Cristina Garcia-Iriepa, Romain Berraud-Pache, Isabelle Navizet. Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation. 20th International Symposium on Bioluminescence and Chemiluminescence ISBC, May 2018, Nantes, France. 14, pp.2117 - 2126, 2018. 〈hal-01799613〉
  • Madjid Zemmouche, Cristina Garcia-Iriepa, Romain Berraud-Pache, Isabelle Navizet. 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. 〈hal-01799623〉
  • Romain Berraud-Pache, Isabelle Navizet. Keto-enol tautomerization on the bioluminescence emitter in fireflies. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany. 〈http://www.watoc2017.com/〉. 〈hal-01703272〉
  • Romain Berraud-Pache, Isabelle Navizet. QM/MM Calculation on a red emitter of firefly oxyluciferin. The first MOLIM General Meeting, Aug 2015, Noisy-champs, France. 〈http://www.cost-molim.eu/gms.php〉. 〈hal-01703300〉
  • Romain Berraud-Pache, Isabelle Navizet. QM/MM calculation on a red emitter of firefly oxyluciferin. Modeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France. 〈http://www.sciences.univ-nantes.fr/CEISAM/erc/marches/?p=1475〉. 〈hal-01703308〉
  • Isabelle Navizet, Stefan Schramm. Modeling Chemiluminence and fluorescence of coumaranone derivatives. Modeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France. 〈http://www.sciences.univ-nantes.fr/CEISAM/erc/marches/?p=1475〉. 〈hal-01703314〉

Autre publication1 document

  • Isabelle Navizet. Blue-Green-Red bioluminescence: theoretical insights. invited seminar by Hidefumi Akiyama, University of Tokyo, The Institute for solid state physics. 2017. 〈hal-01793710〉