Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals von Deviers, Jean, Cailliez, Fabien, de la Lande, Aurélien, Kattnig, Daniel R.

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Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase von Cailliez, Fabien, Müller, Pavel, Firmino, Thiago, Pernot, Pascal, de la Lande, Aurélien

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Avian cryptochrome 4 binds superoxide von Deviers, Jean, Cailliez, Fabien, de la Lande, Aurélien, Kattnig, Daniel R

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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review von de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R, Köster, Andreas M

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A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy von Pernot, Pascal, Cailliez, Fabien

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Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations von Narth, Christophe, Gillet, Natacha, Cailliez, Fabien, Lévy, Bernard, de la Lande, Aurélien

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Cadherin Mechanics and Complexation: The Importance of Calcium Binding von Cailliez, Fabien, Lavery, Richard

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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches von Omar, Karwan A., Korsaye, Feven A., Tandiana, Rika, Tolu, Damien, Deviers, Jean, Wu, Xiaojing, Parise, Angela, Alvarez-Ibarra, Aurelio, Moncada, Felix, Pedroza-Montero, Jesus Nain, Mejía-Rodriguez, Daniel, Van-Oanh, Nguyen-Thi, Cailliez, Fabien, Clavaguéra, Carine, Hasnaoui, Karim, de la Lande, Aurélien

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Thermodynamics of water intrusion in nanoporous hydrophobic solids von Cailliez, Fabien, Trzpit, Mickael, Soulard, Michel, Demachy, Isabelle, Boutin, Anne, Patarin, Joël, Fuchs, Alain H

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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations von Wu, Xiaojing, Hénin, Jérôme, Baciou, Laura, Baaden, Marc, Cailliez, Fabien, de la Lande, Aurélien

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Water nanodroplets confined in zeolite pores von Coudert, François-Xavier, Cailliez, Fabien, Vuilleumier, Rodolphe, Fuchs, Alain H, Boutin, Anne

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Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation von Cailliez, Fabien, Pernot, Pascal

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QM/MM calculations with deMon2k von Salahub, Dennis R, Noskov, Sergei Yu, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien

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Secondary structure assignment that accurately reflects physical and evolutionary characteristics von Cubellis, Maria Vittoria, Cailliez, Fabien, Lovell, Simon C

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Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels von Cailliez, Fabien, Bourasseau, Arnaud, Pernot, Pascal

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derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome von Deviers, Jean, Cailliez, Fabien, Gutirrez, Bernardo Ziga, Kattnig, Daniel R, de la Lande, Aurlien

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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 vibra... von Pernot, Pascal, Cailliez, Fabien

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Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome von Deviers, Jean, Cailliez, Fabien, Gutiérrez, Bernardo Zúñiga, Kattnig, Daniel R., de la Lande, Aurélien

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Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory von Tandiana, Rika, Omar, Karwan Ali, Luppi, Eleonora, Cailliez, Fabien, Van-Oanh, Nguyen-Thi, Clavaguéra, Carine, de la Lande, Aurélien

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Simulating Electron Dynamics in Polarizable Environments von Wu, Xiaojing, Teuler, Jean-Marie, Cailliez, Fabien, Clavaguéra, Carine, Salahub, Dennis R, de la Lande, Aurélien

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