Molecular Modelling Study of the 3D Structure of the Bovine Viral Diarrhea Virus (BVDV) Helicase. - Andrea Brancale; Chrisanthy Vlachaki; Dimitrios Vlachakis (Silico Biol., 2008)

Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: Implications for the Pro-Tide approach. - Antonio Ricci; Andrea Brancale (J. Comput. Chem., 2012)

GPU-accelerated molecular mechanics computations. - Athanasios Anthopoulos; Ian J. Grimstead; Andrea Brancale (J. Comput. Chem., 2013)

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics. - Marianna Bufano; Marion Laudette; Jean-Paul Blondeau; Frank Lezoualc'h; Marianna Nalli; Romano Silvestri; Andrea Brancale; Antonio Coluccia (J. Comput. Aided Mol. Des., 2020)

Identification of Small Molecular Chaperones Binding P23H Mutant Opsin through an In Silico Structure-Based Approach. - Francesca Picarazzi; Marika Zuanon; Gaia Pasqualetto; Silvia Cammarone; Isabella Romeo; Mark T. Young; Andrea Brancale; Marcella Bassetto; Mattia Mori (J. Chem. Inf. Model., 2022)

Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein - Confirmed and Potential Ligands. - Luís Queirós-Reis; João R. Mesquita; Andrea Brancale; Marcella Bassetto (J. Chem. Inf. Model., 2023)

Novel Inhibitors of SARS-CoV-2 RNA Identified through Virtual Screening. - Gregory Mathez; Andrea Brancale; Valeria Cagno (J. Chem. Inf. Model., 2024)

Identification of New Human P2X7 Antagonists Using Ligand- and Structure-Based Virtual Screening. - Marika Zuanon; Andrea Brancale; Mark T. Young (J. Chem. Inf. Model., 2025)