Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent. - Juan Frau; Josefa Donoso; Francisco Muñoz; Francisco García Blanco (J. Comput. Chem., 1993)

On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis. - Juan Frau; Sarah L. Price (J. Comput. Aided Mol. Des., 1996)

Electrostatic and structural similarity of classical and non-classical lactam compounds. - Miguel Coll; Juan Frau; Bartolomé Vilanova; Josefa Donoso; Francisco Muñoz (J. Comput. Aided Mol. Des., 2001)

Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study. - David Fernández; Joaquín Ortega-Castro; Juan Frau (J. Comput. Aided Mol. Des., 2013)

Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition. - David Fernández; Joaquín Ortega-Castro; Laura Mariño; Joan Perelló; Juan Frau (J. Comput. Aided Mol. Des., 2015)

New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs. - David Fernández; Rafael Ramis; Joaquín Ortega-Castro; Rodrigo Casasnovas; Bartolomé Vilanova; Juan Frau (J. Comput. Aided Mol. Des., 2017)

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A-F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint. - Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik (Comput., 2019)

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein. - Rafael Ramis; Joaquín Ortega-Castro; Rodrigo Casasnovas; Laura Mariño; Bartolomé Vilanova; Miquel Angel Mestre Adrover; Juan Frau (J. Chem. Inf. Model., 2019)

Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools. - Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik (Comput. Biol. Chem., 2025)