Secondary structure assignment that accurately reflects physical and evolutionary characteristics. - Maria Vittoria Cubellis; Fabien Cailliez; Simon C. Lovell (BMC Bioinform., 2005)

Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels. - Fabien Cailliez; Arnaud Bourasseau; Pascal Pernot (J. Comput. Chem., 2014)

NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced, Self-Adjusting Charge Distribution. - Baptiste Etcheverry; Marc Baaden; Aurélien de la Lande; Fabien Cailliez (J. Chem. Inf. Model., 2025)