Theoretical modeling of the heme group with a hybrid QM/MM method. - Jean-Didier Maréchal; Guada Barea; Feliu Maseras; Agustí Lledós; Liliane Mouawad; David Pérahia (J. Comput. Chem., 2000)

A DFT study on the relative affinity for oxygen of the and subunits of hemoglobin. - Jean-Didier Maréchal; Feliu Maseras; Agustí Lledós; Liliane Mouawad; David Pérahia (J. Comput. Chem., 2006)

Assessing protein-ligand docking for the binding of organometallic compounds to proteins. - Elisabeth Ortega-Carrasco; Agustí Lledós; Jean-Didier Maréchal (J. Comput. Chem., 2014)

Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques. - Giuseppe Sciortino; Jaime Rodríguez-Guerra Pedregal; Agustí Lledós; Eugenio Garribba; Jean-Didier Maréchal (J. Comput. Chem., 2018)

GARLEEK: Adding an extra flavor to ONIOM. - Jaime Rodríguez-Guerra Pedregal; Ignacio Funes-Ardoiz; Giuseppe Sciortino; José-Emilio Sánchez-Aparicio; Gregori Ujaque; Agustí Lledós; Jean-Didier Maréchal; Feliu Maseras (J. Comput. Chem., 2019)