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Fabien Cailliez

30
Documents

Publications

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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
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
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 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
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
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
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
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
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 hal-00685417v1
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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
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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 hal-02116837v1

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
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
Langmuir, 2007, 23 (20), pp.10131-10139
Article dans une revue hal-00180989v1

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

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

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

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
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

Effects of uncertain photolysis parameters on predictions of Titan's photochemistry models

Zhe Peng , F. Cailliez , Nathalie Carrasco , Eric Hébrard , M. Dobrijevic
EPSC-DPS Joint Meeting 2011, held 2-7 October 2011 in Nantes, France. p.196, 2012, 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
4th International FEZA, Sep 2008, Paris, France. pp.561-564
Communication dans un congrès hal-00345675v1

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
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
4th International FEZA, Sep 2008, PARIS, France
Communication dans un congrès hal-00346223v1

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

Fabien Cailliez , Nicolas Desbiens , Anne Boutin , Isabelle Demachy , Mickaël Trzpit
4th International FEZA,, Sep 2008, Paris, France. pp.683-688
Communication dans un congrès hal-00345698v1
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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