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)

In Silico Analysis of the Apolipoprotein E and the Amyloid β Peptide Interaction: Misfolding Induced by Frustration of the Salt Bridge Network. - Jinghui Luo; Jean-Didier Maréchal; Sebastian Wärmländer; Astrid Gräslund; Alex Perálvarez-Marín (PLoS Comput. Biol., 2010)

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

GaudiMM: A modular multi-objective platform for molecular modeling. - Jaime Rodríguez-Guerra Pedregal; Giuseppe Sciortino; Jordi Guasp; Martí Municoy; Jean-Didier Maréchal (J. Comput. Chem., 2017)

PyChimera: use UCSF Chimera modules in any Python 2.7 project. - Jaime Rodríguez-Guerra Pedregal; Jean-Didier Maréchal (Bioinform., 2018)

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)

ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications. - Jaime Rodríguez-Guerra Pedregal; Pablo Gómez-Orellana; Jean-Didier Maréchal (J. Chem. Inf. Model., 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)

Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12- Supramolecular Organometallic Cage. - Gantulga Norjmaa; Pietro Vidossich; Jean-Didier Maréchal; Gregori Ujaque (J. Chem. Inf. Model., 2021)

BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization. - José-Emilio Sánchez-Aparicio; Laura Tiessler-Sala; Lorea Velasco-Carneros; Lorena Roldán-Martín; Giuseppe Sciortino; Jean-Didier Maréchal (J. Chem. Inf. Model., 2021)

TALAIA: a 3D visual dictionary for protein structures. - Mercè Alemany-Chavarria; Jaime Rodríguez-Guerra; Jean-Didier Maréchal (Bioinform., 2023)