Ecoupling server: A tool to compute and analyze electronic couplings. - Israel Cabeza de Vaca; Sandra Acebes; Victor Guallar (J. Comput. Chem., 2016)

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. - Leela S. Dodda; Israel Cabeza de Vaca; Julian Tirado-Rives; William L. Jorgensen (Nucleic Acids Res., 2017)

Rapid traversal of vast chemical space using machine learning-guided docking screens. - Andreas Luttens; Israel Cabeza de Vaca; Leonard Sparring; José M. Brea; Antón Leandro Martínez; Nour Aldin Kahlous; Dmytro S. Radchenko; Yurii S. Moroz; María Isabel Loza; Ulf Norinder; Jens Carlsson (Nat. Comput. Sci., 2025)