List of publications

2016

Cailliez, F.; Müller, P.; Firmino, T.; Pernot, P.; de la Lande, A. (2016) Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6−4) Photolyase. J. Am. Chem. Soc. 138:1904--1915 [CrossRef]

Narth, C.; Gillet, N.; Cailliez, F.; Lévy, B.; de la Lande, A. (2015) Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations. Acc. Chem. Res. 48(4):1090--1097 [CrossRef]
Salahub, D.R.; Noskov, S.Y.; Lev, B.; Zhang, R.; Ngo, V.; Goursot, A.; Calaminici, P.; Köster, A.M.; Alvarez-Ibarra, A.; Mejía-Rodríguez, D.; Řezáč, J.; Cailliez, F.; de la Lande, A. (2015) QM/MM Calculations with deMon2k. Molecules 20(3):4780--4812 [CrossRef]

Betaouafa, F.; Cailliez, F.; Rousseau, B.; Ould-Kaddour, F. (2014) Molecular simulation of the thermodynamics, structural and transport properties of the liquid binary mixture methane + nitrogen. J. Mol. Liq. 200(B):298--304 [CrossRef]
Cailliez, F.; Müller, P.; Gallois, M.; de la Lande, A. (2014) ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome. J. Am. Chem. Soc. 136(37):12974--12986 [CrossRef]
Cailliez, F.; Bourasseau, A.; Pernot, P. (2014) Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodels. J. Comp. Chem. 35:130--149 [CrossRef]

Peng, Z.; Cailliez, F.; Dobrijevic, M.; Pernot, P. (2012) Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling. Icarus 218:950--955 [CrossRef]

Cailliez, F.; Pernot, P. (2011) Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation. J. Chem. Phys. 134:054124 [CrossRef]
Pernot, P.; Cailliez, F. (2011) Comments 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)]. J. Chem. Phys. 134:167101 [CrossRef]

Cailliez, F.; Boutin, A.; Demachy, I.; Fuchs, A. (2009) Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations. Mol. Simul. 35:24--30 [CrossRef]
Coudert, F-. ; Cailliez, F. ; Vuilleumier, R. ; Fuchs, A. ; Boutin, A. (2009) Water nanodroplets confined in zeolite pores. Faraday Discuss. 141:377–398 [CrossRef]

Cailliez, F. ; Stirnemann, G. ; Boutin, A. ; Demachy, I. ; Fuchs, A. (2008) Does Water Condense in Hydrophobic Cavities? A Molecular Simulation Study of Hydration in Heterogeneous Nanopores. J. Phys. Chem. C 112:10435--10445 [CrossRef]
Cailliez, F. ; Trzpit, M. ; Soulard, M. ; Demachy, I. ; Boutin, A. ; Patarin, J. ; Fuchs, A. (2008) Thermodynamics of water intrusion in nanoporous hydrophobic solids. Phys. Chem. Chem. Phys. 10:4817--26 [CrossRef]

Trzpit, M. ; Soulard, M. ; Patarin, J. ; Desbiens, N. ; Cailliez, F. ; Boutin, A. ; Demachy, I. ; Fuchs, A. (2007) The effect of local defects on water adsorption in silicalite-1 zeolite: a joint experimental and molecular simulation study. Langmuir 23:10131-10139 [CrossRef]

Cailliez, F. ; Lavery, R. (2006) Dynamics and Stability of E-Cadherin Dimers. Biophysical Journal 91(11): 3964-3971 [CrossRef]

Cailliez, F. ; Lavery, R. (2005) Cadherin Mechanics and Complexation: The Importance of Calcium Binding.Biophysical Journal 89(6): 3895-903 [CrossRef]
Cubellis, M-V. ; Caillez, F. ; Blundell, T.B. ; Lovell, S.C. (2005) Properties of polyproline II, a secondary structure element implicated in protein-protein interactions Proteins 58(4): 880-892 [CrossRef]
Cubellis, M-V. ; Cailliez, F. ; Lovell, S.C. (2005) Secondary structure assignment that accurately reflects physical and evolutionary characteristics BMC Bioinformatics 6 Suppl 4: S8 [CrossRef]

Navizet, I. ; Cailliez, F. ; Lavery, R. (2004) Probing Protein Mechanics: Residue-Level Properties and their Use in Defining Domains Biophysical Journal 87(3): 1426-35 [CrossRef]