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)

Supervised Molecular Dynamics (SuMD) as a Helpful Tool To Depict GPCR-Ligand Recognition Pathway in a Nanosecond Time Scale. - Davide Sabbadin; Stefano Moro (J. Chem. Inf. Model., 2014)

Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information. - Silvia Paoletta; Davide Sabbadin; Ivar von Kügelgen; Sonja Hinz; Vsevolod Katritch; Kristina Hoffmann; Aliaa Abdelrahman; Jens Straßburger; Younis Baqi; Qiang Zhao; Raymond C. Stevens; Stefano Moro; et al. (J. Comput. Aided Mol. Des., 2015)

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)

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. - José Jiménez; Davide Sabbadin; Alberto Cuzzolin; Gerard Martínez-Rosell; Jacob Gora; John Manchester; José S. Duca; Gianni De Fabritiis (J. Chem. Inf. Model., 2019)

Shape-Based Generative Modeling for de Novo Drug Design. - Miha Skalic; José Jiménez; Davide Sabbadin; Gianni De Fabritiis (J. Chem. Inf. Model., 2019)