Publications

Research on molecular simulation, free energy methods and drug design. Use Cite to copy a BibTeX entry.

2026

Prospective discovery of LasB inhibitors by integrating generative design, free energy ranking, and experimental validation
Alejandro Martínez León^†*, Angeliki Vgenopoulou^†, Gwenaëlle Jézéquel, Andreas M. Kany, Anna K. H. Hirsch^*, Jochen S. Hub^*
bioRxiv · 2026Preprint
Accelerating ligand discovery by combining Bayesian optimization with MMGBSA-based binding affinity calculations
Lucas Andersen^†, Max Rausch-Dupont^†, Alejandro Martínez León, Andrea Volkamer, Jochen S. Hub^*, Dietrich Klakow^*
Digital Discovery · 2026
BindFlow: a free, user-friendly pipeline for absolute binding free energy calculations using free energy perturbation or MM(PB/GB)SA
Alejandro Martínez León^*, Lucas Andersen, Jochen S. Hub^*
Journal of Chemical Theory and Computation · 2026

Structural basis of poxvirus fusion regulation and anti-A16/G9 antibody-mediated neutralization and protection
Annalisa Meola, Riccardo Vernuccio, Leandro Battini, Guillermo Albericio, Pilar Delgado, Rebecca BamFord, Laura Pokorny, Manon Broutin, Alejandro Martínez León, Sébastien Gallien, Maria Gil, Maria A. Noriega, Florence Guivel-Benhassine, Françoise Porrot, Jeanne Postal, Julian Buchrieser, Mathieu Hubert, Ahmed Haouz, Pierre Lafaye, Mariano Esteban, Jochen S. Hub, Matthieu Mahévas, Pascal Chappert, Jason Mercer, Juan Garcia-Arriaza, Olivier Schwartz, Pablo Guardado-Calvo
Cell · 2025
Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations
Alejandro Martínez León, Benjamin Ries, Jochen S. Hub, Aniket Magarkar
Journal of Cheminformatics · 2025
Structural insights into tecovirimat antiviral activity and poxvirus resistance
Riccardo Vernuccio, Alejandro Martínez León, Chetan S. Poojari, Julian Buchrieser, Christopher Selverian, Yakin Jaleta, Annalisa Meola, Florence Guivel-Benhassine, Françoise Porrot, Ahmed Haouz, Maelenn Chevreuil, Bertrand Raynal, Jason Mercer, Etienne Simon-Loriere, Kartik Chandran, Olivier Schwartz, Jochen S. Hub, Pablo Guardado-Calvo
Nature Microbiology · 2025

† Equal contribution · * Corresponding author