GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm

by José-Emilio Sánchez-Aparicio, Giuseppe Sciortino, Daniel Viladrich Herrmannsdoerfer, Pablo Orenes Chueca, Jaime Rodríguez-Guerra Pedregal, Jean-Didier Maréchal
Published 2019-06-01

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling

by Andres F. Yepes-Pérez, Oscar Herrera-Calderon, José-Emilio Sánchez-Aparicio, Laura Tiessler-Sala, Jean-Didier Maréchal, Wilson Cardona-G
Published 2020-01-01

Hybrid Cyclobutane/Proline-Containing Peptidomimetics: The Conformational Constraint Influences Their Cell-Penetration Ability

by Ona Illa, Jimena Ospina, José-Emilio Sánchez-Aparicio, Ximena Pulido, María Ángeles Abengozar, Nerea Gaztelumendi, Daniel Carbajo, Carme Nogués, Luis Rivas, Jean-Didier Maréchal, Miriam Royo, Rosa M. Ortuño
Published 2021-05-01

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site

by Victor A. Streltsov, Sukanya Luang, Alys Peisley, Joseph N. Varghese, James R. Ketudat Cairns, Sebastien Fort, Marcel Hijnen, Igor Tvaroška, Ana Ardá, Jesús Jiménez-Barbero, Mercedes Alfonso-Prieto, Carme Rovira, Fernanda Mendoza, Laura Tiessler-Sala, José-Emilio Sánchez-Aparicio, Jaime Rodríguez-Guerra, José M. Lluch, Jean-Didier Maréchal, Laura Masgrau, Maria Hrmova
Published 2019-05-01