Fabien Cailliez

39
Documents

Publications

Publications

Computational Study of Heme b 595 to Heme d Electron Transfer in E. coli Cytochrome bd -I Oxidase

Raaif Siddeeque , Baptiste Etcheverry , Côme Cattin , Jean Deviers , Frédéric Melin et al.

Journal of Chemical Information and Modeling, 2026, 66 (3), pp.1757-1768. ⟨10.1021/acs.jcim.5c02194⟩

Article dans une revue hal-05519674v1
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NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced, Self-Adjusting Charge Distribution

Baptiste Etcheverry , Marc Baaden , Aurélien de la Lande , Fabien Cailliez

Journal of Chemical Information and Modeling, 2025, 65 (15), pp.8215-8228. ⟨10.1021/acs.jcim.5c00746⟩

Article dans une revue hal-05227867v1

Avian cryptochrome 4 binds superoxide

Jean Deviers , Fabien Cailliez , Aurélien de la Lande , Daniel Kattnig

Computational and Structural Biotechnology Journal, 2024, 26, pp.11-21. ⟨10.1016/j.csbj.2023.12.009⟩

Article dans une revue hal-05227873v1
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Use of Gaussian Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory

Rika Tandiana , Karwan Ali Omar , Eleonora Luppi , Fabien Cailliez , Nguyen-Thi Van-Oanh et al.

Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩

Article dans une revue hal-04298900v1
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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

Karwan Omar , Feven Korsaye , Rika Tandiana , Damien Tolu , Jean Deviers et al.

The European Physical Journal. Special Topics, 2023, Ultrafast Phenomena from attosecond to picosecond timescales: theory and experiments, 232 (13), pp.2167-2193. ⟨10.1140/epjs/s11734-023-00905-6⟩

Article dans une revue (article de synthèse) hal-04167356v1
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Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

Jean Deviers , Fabien Cailliez , Bernardo Zúñiga Gutiérrez , Daniel Kattnig , Aurélien de la Lande

Physical Chemistry Chemical Physics, 2022, 24 (27), pp.16784-16798. ⟨10.1039/D1CP05804E⟩

Article dans une revue hal-03866613v1

Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals

Jean Deviers , Fabien Cailliez , Aurélien de la Lande , Daniel Kattnig

The Journal of Chemical Physics, 2022, 156 (2), pp.025101. ⟨10.1063/5.0078115⟩

Article dans une revue hal-03852441v1
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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

Xiaojing Wu , Jérôme Hénin , Laura Baciou , Marc Baaden , Fabien Cailliez et al.

Frontiers in Chemistry, 2021, 9, ⟨10.3389/fchem.2021.650651⟩

Article dans une revue hal-03382660v1
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Aurélien de la Lande , Aurelio Alvarez-Ibarra , Karim Hasnaoui , Fabien Cailliez , Xiaojing Wu et al.

Molecules, 2019, 24 (9), pp.1653. ⟨10.3390/molecules24091653⟩

Article dans une revue hal-02129887v1

Simulating Electron Dynamics in Polarizable Environments

Xiaojing Wu , Jean-Marie Teuler , Fabien Cailliez , Carine Clavaguéra , Dennis Salahub et al.

Journal of Chemical Theory and Computation, 2017, 13 (9), pp.3985-4002. ⟨10.1021/acs.jctc.7b00251⟩

Article dans une revue hal-04032498v1

Quantum effects in ultrafast electron transfers within cryptochromes

Thiago Firmino , Etienne Mangaud , Fabien Cailliez , Adrien Devolder , David Mendive-Tapia et al.

Physical Chemistry Chemical Physics, 2016, 18, pp.21442. ⟨10.1039/c6cp02809h⟩

Article dans une revue hal-01351594v1

Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase

Fabien Cailliez , Pavel Müller , Thiago Firmino , Pascal Pernot , Aurelien de La Lande

Journal of the American Chemical Society, 2016, 138 (6), pp.1904-1915. ⟨10.1021/jacs.5b10938⟩

Article dans une revue hal-02290025v1

ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome

Fabien Cailliez , Pavel Müller , Michaël Gallois , Aurelien de La Lande

Journal of the American Chemical Society, 2014, 136 (37), pp.12974-12986. ⟨10.1021/ja506084f⟩

Article dans une revue hal-02289823v1

Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling

Zhe Peng , Fabien Cailliez , M. Dobrijevic , Pascal Pernot

Icarus, 2012, 218 (2), pp.950-955. ⟨10.1016/J.ICARUS.2012.02.006⟩

Article dans une revue istex hal-00685417v1
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Water nanodroplets confined in zeolite pores

François-Xavier Coudert , Fabien Cailliez , Rodolphe Vuilleumier , Alain Fuchs , Anne Boutin

Faraday Discussions, 2009, 141, pp.377-398. ⟨10.1039/b804992k⟩

Article dans une revue istex hal-02116837v1
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Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations

Alain H. Fuchs , Fabien Cailliez , Boutin Anne , Isabelle Demachy

Molecular Simulation, 2009, 35 (01-02), pp.24-30. ⟨10.1080/08927020802398900⟩

Article dans une revue hal-00515055v1

The effect of local defects on water adsorption in silicalite-1 Zeolite. A joint experimental and molecular simulation study

M. Trzpit , M. Soulard , J. Patarin , N. Desbiens , F. Cailliez et al.

Langmuir, 2007, 23 (20), pp.10131-10139

Article dans une revue hal-00185637v1

The effect of local defects on water adsorption in silicalite-1 zeolite. A joint experimental and molecular simulation study

M. Trzpit , M. Soulard , J. Patarin , N. Desbiens , F. Cailliez et al.

Langmuir, 2007, 23 (20), pp.10131-10139

Article dans une revue hal-00180989v1

Secondary structure assignment that accurately reflects physical and evolutionary characteristics

Maria Vittoria Cubellis , Fabien Cailliez , Simon Lovell

BMC Bioinformatics, 2005, 6 (S4), pp.S8. ⟨10.1186/1471-2105-6-s4-s8⟩

Article dans une revue hal-04032517v1

Cadherin mechanics and complexation: the importance of calcium binding.

F. Cailliez , R. Lavery

Biophysical Journal, 2005, 89, pp.3895-3903

Article dans une revue hal-00313392v1

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⟩

Article dans une revue hal-01334981v1

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

Article dans une revue hal-00313397v1

Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition

Baptiste Etcheverry , Aurélien de la Lande , Marc Baaden , Fabien Cailliez

Rencontres ThéMoSiA – RCTF2024, Jun 2024, Rouen (FR), France

Communication dans un congrès hal-05368664v1

Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition

Baptiste Etcheverry , Aurélien de la Lande , Marc Baaden , Fabien Cailliez

NOX-ROS 2023, Nov 2023, Orsay, France

Communication dans un congrès hal-05368680v1

QM/MM computation of tyrosine full redox potentials with deMon2k

Fabien Cailliez

21th deMon Developers Workshop, Oct 2022, Kananaskis, Canada

Communication dans un congrès hal-04426166v1

Simulation moléculaire du transfert d’électron transmembranaire dans NOX5

F. Cailliez , Xiaojing Wu , Jérôme Hénin , Laura Baciou , Marc Baaden et al.

3ème réunion pleinière du GDR NADPH Oxydase et Stress oxydant, Nov 2022, Aussois (France), France

Communication dans un congrès hal-04426169v1

Tyrosine oxidation studied using QM/MM approaches

Fabien Cailliez

19th deMon Developers Workshop, May 2019, Fréjus, France

Communication dans un congrès hal-04426161v1
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Effects of uncertain photolysis parameters on predictions of Titan's photochemistry models

Zhe Peng , F. Cailliez , Nathalie Carrasco , Eric Hébrard , M. Dobrijevic et al.

European Planetary Science Congress (EPSC-DPS Joint Meeting 2011), Oct 2011, Nantes, France. pp.196

Communication dans un congrès hal-00665044v1

Influence of defects on the water intrusion in silicalite-1 zeolite: confrontation of experimental and molecular simulation results

Mickaël Trzpit , Michel Soulard , Joël Patarin , Nicolas Desbiens , Fabien Cailliez et al.

4th International FEZA, Sep 2008, PARIS, France

Communication dans un congrès hal-00346200v1

Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations

Fabien Cailliez , Nicolas Desbiens , Anne Boutin , Isabelle Demachy , Mickaël Trzpit et al.

4th International FEZA, Sep 2008, PARIS, France

Communication dans un congrès hal-00346223v1

Influence of defects on the water intrusion in silicalite-1 zeolite: confrontation of experimental and molecular simulation results

Mickaël Trzpit , Michel Soulard , Joël Patarin , Nicolas Desbiens , Fabien Cailliez et al.

4th International FEZA, Sep 2008, Paris, France. pp.561-564

Communication dans un congrès hal-00345675v1

Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations

Fabien Cailliez , Nicolas Desbiens , Anne Boutin , Isabelle Demachy , Mickaël Trzpit et al.

4th International FEZA,, Sep 2008, Paris, France. pp.683-688

Communication dans un congrès hal-00345698v1

Bayesian calibration of force fields for molecular simulations

Fabien Cailliez , Pascal Pernot , Francesco Rizzi , Reese Jones , Omar Knio et al.

Uncertainty Quantification in Multiscale Materials Modeling, Elsevier, pp.169-227, 2020, ⟨10.1016/B978-0-08-102941-1.00006-7⟩

Chapitre d'ouvrage hal-02563598v1
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Étude des propriétés mécaniques des protéines par modélisation moléculaire

Fabien Cailliez

Chimie théorique et/ou physique. Univeristé Paris Diderot Paris 7, 2006. Français. ⟨NNT : ⟩

Thèse tel-01084328v1