A QM/MM study of the binding of RAPTA ligands to cathepsin B. - Antonella Ciancetta; Samuel Genheden; Ulf Ryde (J. Comput. Aided Mol. Des., 2011)

Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A2A Adenosine Receptor Antagonists. - Magdalena Bacilieri; Antonella Ciancetta; Silvia Paoletta; Stephanie Federico; Sandro Cosconati; Barbara Cacciari; Sabrina Taliani; Federico Da Settimo; Ettore Novellino; Karl Norbert Klotz; Giampiero Spalluto; Stefano Moro (J. Chem. Inf. Model., 2013)

Alternative Quality Assessment Strategy to Compare Performances of GPCR-Ligand Docking Protocols: The Human Adenosine A2A Receptor as a Case Study. - Antonella Ciancetta; Alberto Cuzzolin; Stefano Moro (J. Chem. Inf. Model., 2014)

Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR-Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study. - Davide Sabbadin; Antonella Ciancetta; Stefano Moro (J. Chem. Inf. Model., 2014)

Perturbation of Fluid Dynamics Properties of Water Molecules during G Protein-Coupled Receptor-Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study. - Davide Sabbadin; Antonella Ciancetta; Stefano Moro (J. Chem. Inf. Model., 2014)

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations. - Alberto Cuzzolin; Mattia Sturlese; Giuseppe Deganutti; Veronica Salmaso; Davide Sabbadin; Antonella Ciancetta; Stefano Moro (J. Chem. Inf. Model., 2016)

Demystifying P2Y1 Receptor Ligand Recognition through Docking and Molecular Dynamics Analyses. - Antonella Ciancetta; Robert D. O'Connor; Silvia Paoletta; Kenneth A. Jacobson (J. Chem. Inf. Model., 2017)

A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states. - Antonella Ciancetta; Priscila Rubio; David I. Lieberman; Kenneth A. Jacobson (J. Comput. Aided Mol. Des., 2019)

A Multi-Angle Approach to Predict Peptide-GPCR Complexes: The N/OFQ-NOP System as a Successful AlphaFold Application Case Study. - Antonella Ciancetta; Davide Malfacini; Matteo Gozzi; Erika Marzola; Riccardo Camilotto; Girolamo Calò; Remo Guerrini (J. Chem. Inf. Model., 2024)