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F
Fabien Cailliez
université paris saclay and cnrs
19
H-index
48
Paper Count
1.3K
Citation Count
0
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Published Papers
22
Publication Date
Publication Date
Impact Factor
Citations
Computational Study of Heme b595 to Heme d Electron Transfer in E. coli Cytochrome bd-I Oxidase
Journal of Chemical Information and Modeling
IF
5.3
2026-01-22
0
PRE
AI
Raaif Siddeeque; Baptiste Etcheverry; Côme Cattin; Jean Deviers; Frédéric Melin; Petra Hellwig; Fabien Cailliez; Aurélien de la Lande
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NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced; Self-Adjusting Charge Distribution
Journal of Chemical Information and Modeling
IF
5.3
2025-08-01
0
OA
AI
Baptiste Etcheverry; Marc Baaden; Aurélien de la Lande; Fabien Cailliez
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Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF
5.5
2023-10-24
0
OA
AI
Tandiana, Rika; Omar, Karwan Ali; Luppi, Eleonora; Cailliez, Fabien; Van-Oanh Nguyen-Thi; Clavaguera, Carine; de la Lande, Aurelien
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Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals
JOURNAL OF CHEMICAL PHYSICS
IF
3.1
2022-01-10
13
OA
AI
Deviers, Jean; Cailliez, Fabien; de la Lande, Aurelien; Kattnig, Daniel R.
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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations
FRONTIERS IN CHEMISTRY
IF
4.2
2021-05-04
1
OA
AI
Wu, Xiaojing; Henin, Jerome; Baciou, Laura; Baaden, Marc; Cailliez, Fabien; de la Lande, Aurelien
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
MOLECULES
IF
4.6
2019-04-26
40
OA
AI
de la Lande, Aurelien; Alvarez-Ibarra, Aurelio; Hasnaoui, Karim; Cailliez, Fabien; Wu, Xiaojing; Mineva, Tzonka; Cuny, Jerome; Calaminici, Patrizia; Lopez-Sosa, Luis; Geudtner, Gerald; Navizet, Isabelle; Iriepa, Cristina Garcia; Salahub, Dennis R.; Koster, Andreas M.
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Simulating Electron Dynamics in Polarizable Environments
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF
5.5
2017-08-17
47
PRE
AI
Wu, Xiaojing; Teuler, Jean-Marie; Cailliez, Fabien; Clavaguera, Carine; Salahub, Dennis R.; de la Lande, Aurelien
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A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy
AICHE JOURNAL
IF
4
2017-05-26
47
OA
AI
Pernot, Pascal; Cailliez, Fabien
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Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6-4) Photolyase
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF
15.6
2016-02-02
50
PRE
AI
Cailliez, Fabien; Mueller, Pavel; Firmino, Thiago; Pernot, Pascal; de la Lande, Aurelien
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QM/MM Calculations with deMon2k
MOLECULES
IF
4.6
2015-03-16
19
OA
AI
Salahub, Dennis R.; Noskov, Sergei Yu.; Lev, Bogdan; Zhang, Rui; Ngo, Van; Goursot, Annick; Calaminici, Patrizia; Koester, Andreas M.; Alvarez-Ibarra, Aurelio; Mejia-Rodriguez, Daniel; Rezac, Jan; Cailliez, Fabien; de la Lande, Aurelien
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Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations
ACCOUNTS OF CHEMICAL RESEARCH
IF
17.7
2015-03-02
28
PRE
AI
Narth, Christophe; Gillet, Natacha; Cailliez, Fabien; Levy, Bernard; de la Lande, Aurelien
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Molecular simulation of the thermodynamics, structural and transport properties of the liquid binary mixture methane plus nitrogen
JOURNAL OF MOLECULAR LIQUIDS
IF
5.2
2014-12-01
6
OA
AI
Betaouaf, F.; Cailliez, F.; Rousseau, B.; Ould-Kaddour, F.
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ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF
15.6
2014-09-07
49
PRE
AI
Cailliez, Fabien; Mueller, Pavel; Gallois, Michael; de la Lande, Aurelien
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Calibration of Forcefields for Molecular Simulation: Sequential Design of Computer Experiments for Building Cost-Efficient Kriging Metamodels
JOURNAL OF COMPUTATIONAL CHEMISTRY
IF
4.8
2013-10-25
22
PRE
AI
Cailliez, Fabien; Bourasseau, Arnaud; Pernot, Pascal
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Comment on Uncertainties in scaling factors for ab initio vibrational zero-point energies [J. Chem. Phys. 130, 114102 (2009)] and Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional [J. Chem. Phys. 133, 114109 (2010)]
JOURNAL OF CHEMICAL PHYSICS
IF
3.1
2011-04-28
11
OA
AI
Pernot, Pascal; Cailliez, Fabien
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Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation
JOURNAL OF CHEMICAL PHYSICS
IF
3.1
2011-02-07
77
PRE
AI
Cailliez, Fabien; Pernot, Pascal
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Water nanodroplets confined in zeolite pores
FARADAY DISCUSSIONS
IF
3.1
2009-01-01
73
OA
AI
Coudert, Francois-Xavier; Cailliez, Fabien; Vuilleumier, Rodolphe; Fuchs, Alain H.; Boutin, Anne
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Does water condense in hydrophobic cavities? A molecular simulation study of hydration in heterogeneous nanopores
JOURNAL OF PHYSICAL CHEMISTRY C
IF
3.2
2008-06-20
66
PRE
AI
Cailliez, Fabien; Stirnemann, Guillaume; Boutin, Anne; Demachy, Isabelle; Fuchs, Alain H.
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The effect of local defects on water adsorption in silicalite-1 zeolite: A joint experimental and molecular simulation study
LANGMUIR
IF
3.9
2007-08-23
200
PRE
AI
Trzpit, M.; Soulard, M.; Patarin, J.; Desbiens, N.; Cailliez, F.; Boutin, A.; Demachy, I.; Fuchs, A. H.
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Dynamics and stability of E-cadherin dimers
BIOPHYSICAL JOURNAL
IF
3.1
2006-12-01
37
OA
AI
Cailliez, Fabien; Lavery, Richard
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Research Directions
The data has not been retrieved yet.
Co-authors
Cooperation Journals
D
Dennis R. Salahub
H-index: 74 · Papers: 410
F
François‐Xavier Coudert
H-index: 64 · Papers: 449
R
Richard Lavery
H-index: 59 · Papers: 371
J
Jan Řezáč
H-index: 54 · Papers: 182
B
B. Rousseau
H-index: 53 · Papers: 333
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