Fabien Cailliez

Publications

Article dans une revue (22)

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 Melinet al. Journal of Chemical Information and Modeling, 2026, 66 (3), pp.1757-1768. ⟨10.1021/acs.jcim.5c02194⟩ Article dans une revue hal-05519674v1
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
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-Oanhet al. Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩ Article dans une revue hal-04298900v1
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 Devierset 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
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
Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations Xiaojing Wu,Jérôme Hénin,Laura Baciou,Marc Baaden,Fabien Cailliezet al. Frontiers in Chemistry, 2021, 9, ⟨10.3389/fchem.2021.650651⟩ Article dans une revue hal-03382660v1
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review Aurélien de la Lande,Aurelio Alvarez-Ibarra,Karim Hasnaoui,Fabien Cailliez,Xiaojing Wuet 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 Salahubet 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-Tapiaet 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
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
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. Cailliezet 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. Cailliezet 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,F. Cailliez,R. Lavery Biophysical Journal, 2004, 87, pp.1426-1435 Article dans une revue hal-00313397v1
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

Communication dans un congrès (10)

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
Simulation moléculaire du transfert d’électron transmembranaire dans NOX5 F. Cailliez,Xiaojing Wu,Jérôme Hénin,Laura Baciou,Marc Baadenet al. 3ème réunion pleinière du GDR NADPH Oxydase et Stress oxydant, Nov 2022, Aussois (France), France Communication dans un congrès hal-04426169v1
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
Tyrosine oxidation studied using QM/MM approaches Fabien Cailliez 19th deMon Developers Workshop, May 2019, Fréjus, France Communication dans un congrès hal-04426161v1
Effects of uncertain photolysis parameters on predictions of Titan's photochemistry models Zhe Peng,F. Cailliez,Nathalie Carrasco,Eric Hébrard,M. Dobrijevicet al. European Planetary Science Congress (EPSC-DPS Joint Meeting 2011), Oct 2011, Nantes, France. pp.196 Communication dans un congrès hal-00665044v1
Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations Fabien Cailliez,Nicolas Desbiens,Anne Boutin,Isabelle Demachy,Mickaël Trzpitet 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 Cailliezet al. 4th International FEZA, Sep 2008, PARIS, France Communication dans un congrès hal-00346200v1
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 Cailliezet 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 Trzpitet al. 4th International FEZA,, Sep 2008, Paris, France. pp.683-688 Communication dans un congrès hal-00345698v1

Poster de conférence (4)

Calculating redox potential of flavoproteins with the AMOEBA force field Mélody Aeck,Carine Clavaguera,Aurélien de la Lande,Fabien Cailliez Rencontres ThéMoSiA – RCTF2024, Jun 2024, Rouen, France Poster de conférence hal-05368685v1
Exploring the mechanisms of damage of biomolecules upon ionising irradiation with numerical simulations Thomas Boukéké-Lesplulier,Fabien Cailliez,Natacha Gillet,Aurélien de la Lande XVIIIèmes rencontres ThéMoSiA-RCTF, Jun 2024, Rouen (France), France Poster de conférence hal-04874353v1
Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition Baptiste Etcheverry,Aurélien de la Lande,Marc Baaden,Fabien Cailliez GGMM 2023, May 2023, Toulouse, France Poster de conférence hal-05368690v1
Etude dynamique théorique de la structure de NOX5 Baptiste Etcheverry,Fabien Cailliez,Aurélien de la Lande,Marc Baaden 3ème réunion pleinière du GDR NADPH Oxydase et Stress oxydant, Nov 2022, Aussois (FR), France Poster de conférence hal-05368696v1

Chapitre d'ouvrage (1)

Bayesian calibration of force fields for molecular simulations Fabien Cailliez,Pascal Pernot,Francesco Rizzi,Reese Jones,Omar Knioet 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

Pré-publication, Document de travail (1)

A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy Pascal Pernot,Fabien Cailliez 2016 Pré-publication, Document de travail hal-01415827v1

Thèse (1)

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