On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods

por Bolcato, Giovanni, Heid, Esther, Boström, Jonas
Publicado 2022

Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

por Bolcato, Giovanni, Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Publicado 2020

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

por Bolcato, Giovanni, Cuzzolin, Alberto, Bissaro, Maicol, Moro, Stefano, Sturlese, Mattia
Publicado 2019

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A(2A) Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulati...

por Bissaro, Maicol, Bolcato, Giovanni, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Publicado 2019

New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations

por Bolcato, Giovanni, Bissaro, Maicol, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Publicado 2020

Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir

por Bolcato, Giovanni, Bissaro, Maicol, Pavan, Matteo, Sturlese, Mattia, Moro, Stefano
Publicado 2020

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332

por Pavan, Matteo, Bolcato, Giovanni, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Publicado 2021

Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics

por Hassankalhori, Mahdi, Bolcato, Giovanni, Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Publicado 2021

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)

por Bassani, Davide, Pavan, Matteo, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Publicado 2022

Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

por Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Publicado 2022

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

por Jiménez-Luna, José, Cuzzolin, Alberto, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Publicado 2020

Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M(pro) by Using Supervised Molecular Dynamics (SuMD) Simulations

por Bissaro, Maicol, Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Publicado 2021

Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1

por Favaro, Annagiulia, Bolcato, Giovanni, Comini, Marcelo A., Moro, Stefano, Bellanda, Massimo, Sturlese, Mattia
Publicado 2023

A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ

por Bolcato, Giovanni, Cescon, Eleonora, Pavan, Matteo, Bissaro, Maicol, Bassani, Davide, Federico, Stephanie, Spalluto, Giampiero, Sturlese, Mattia, Moro, Stefano
Publicado 2021

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

por Palazzotti, Deborah, Bissaro, Maicol, Bolcato, Giovanni, Astolfi, Andrea, Felicetti, Tommaso, Sabatini, Stefano, Sturlese, Mattia, Cecchetti, Violetta, Barreca, Maria Letizia, Moro, Stefano
Publicado 2019