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)

Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench. - Enrico Margiotta; Giuseppe Deganutti; Stefano Moro (J. Comput. Aided Mol. Des., 2018)

Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics. - Silvia Atanasio; Giuseppe Deganutti; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2020)

A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding. - Giuseppe Deganutti; Stefano Moro; Christopher A. Reynolds (J. Chem. Inf. Model., 2020)

Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein. - Giuseppe Deganutti; Filippo Prischi; Christopher A. Reynolds (J. Comput. Aided Mol. Des., 2021)

Multisite Model of Allosterism for the Adenosine A1 Receptor. - Giuseppe Deganutti; Kerry Barkan; Graham Ladds; Christopher A. Reynolds (J. Chem. Inf. Model., 2021)

Targeting hPKM2 in cancer: A bio isosteric approach for ligand design. - Ludovico Pipitò; Thomas Arron Illingworth; Giuseppe Deganutti (Comput. Biol. Medicine, 2023)

Computer-aided de novo design and optimization of novel potential inhibitors of HIV-1 Nef protein. - Satyabrata Majumder; Giuseppe Deganutti; Ludovico Pipitò; Dwaipayan Chaudhuri; Joyeeta Datta; Kalyan Giri (Comput. Biol. Chem., 2023)

Computational Insights into the Conformational Dynamics of HIV-1 Vpr in a Lipid Bilayer for Ion Channel Modeling. - Satyabrata Majumder; Giuseppe Deganutti; Ludovico Pipitò; Dwaipayan Chaudhuri; Joyeeta Datta; Kalyan Giri (J. Chem. Inf. Model., 2024)