Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference by Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro

Get full text

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M^pro by Davide Bassani, Matteo Pavan, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Get full text

New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations by Giovanni Bolcato, Maicol Bissaro, Giuseppe Deganutti, Mattia Sturlese, Stefano Moro

Get full text

Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism? by Giovanni Bolcato, Matteo Pavan, Davide Bassani, Mattia Sturlese, Stefano Moro

Get full text

Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics by Mahdi Hassankalhori, Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro

Get full text

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection by José Jiménez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Get full text

Drugging the Undruggable <i>Trypanosoma brucei</i> Monothiol Glutaredoxin 1 by Annagiulia Favaro, Giovanni Bolcato, Marcelo A. Comini, Stefano Moro, Massimo Bellanda, Mattia Sturlese

Get full text

A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ by Giovanni Bolcato, Eleonora Cescon, Matteo Pavan, Maicol Bissaro, Davide Bassani, Stephanie Federico, Giampiero Spalluto, Mattia Sturlese, Stefano Moro

Get full text