Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332
Pavan, Matteo, Bolcato, Giovanni, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2021)
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2021)
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Journal Article
Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir
Bolcato, Giovanni, Bissaro, Maicol, Pavan, Matteo, Sturlese, Mattia, Moro, Stefano
Published in Scientific reports (01.12.2020)
Published in Scientific reports (01.12.2020)
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Journal Article
A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection
Jiménez-Luna, José, Cuzzolin, Alberto, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Published in Molecules (Basel, Switzerland) (27.05.2020)
Published in Molecules (Basel, Switzerland) (27.05.2020)
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Journal Article
A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ
Bolcato, Giovanni, Cescon, Eleonora, Pavan, Matteo, Bissaro, Maicol, Bassani, Davide, Federico, Stephanie, Spalluto, Giampiero, Sturlese, Mattia, Moro, Stefano
Published in International journal of molecular sciences (09.09.2021)
Published in International journal of molecular sciences (09.09.2021)
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Journal Article
Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations
Bissaro, Maicol, Bolcato, Giovanni, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Published in Molecules (Basel, Switzerland) (29.07.2019)
Published in Molecules (Basel, Switzerland) (29.07.2019)
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Journal Article
Drugging the Undruggable Trypanosoma brucei Monothiol Glutaredoxin 1
Favaro, Annagiulia, Bolcato, Giovanni, Comini, Marcelo A, Moro, Stefano, Bellanda, Massimo, Sturlese, Mattia
Published in Molecules (Basel, Switzerland) (28.01.2023)
Published in Molecules (Basel, Switzerland) (28.01.2023)
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Journal Article
Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?
Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Published in Biomedicines (21.02.2022)
Published in Biomedicines (21.02.2022)
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Journal Article
Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro
Bassani, Davide, Pavan, Matteo, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Published in Pharmaceuticals (Basel, Switzerland) (31.01.2022)
Published in Pharmaceuticals (Basel, Switzerland) (31.01.2022)
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Journal Article
Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach
Palazzotti, Deborah, Bissaro, Maicol, Bolcato, Giovanni, Astolfi, Andrea, Felicetti, Tommaso, Sabatini, Stefano, Sturlese, Mattia, Cecchetti, Violetta, Barreca, Maria Letizia, Moro, Stefano
Published in International journal of molecular sciences (19.08.2019)
Published in International journal of molecular sciences (19.08.2019)
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Journal Article
Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics
Hassankalhori, Mahdi, Bolcato, Giovanni, Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Published in Frontiers in molecular biosciences (31.08.2021)
Published in Frontiers in molecular biosciences (31.08.2021)
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Journal Article
New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations
Bolcato, Giovanni, Bissaro, Maicol, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Published in Biomolecules (Basel, Switzerland) (07.05.2020)
Published in Biomolecules (Basel, Switzerland) (07.05.2020)
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Journal Article
On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods
Bolcato, Giovanni, Heid, Esther, Boström, Jonas
Published in Journal of chemical information and modeling (28.03.2022)
Published in Journal of chemical information and modeling (28.03.2022)
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Journal Article
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
Bassani, Davide, Pavan, Matteo, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Published in Pharmaceuticals (Basel, Switzerland) (01.02.2022)
Published in Pharmaceuticals (Basel, Switzerland) (01.02.2022)
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Journal Article
Drugging the Undruggable ITrypanosoma brucei/I Monothiol Glutaredoxin 1
Favaro, Annagiulia, Bolcato, Giovanni, Comini, Marcelo A, Moro, Stefano, Bellanda, Massimo, Sturlese, Mattia
Published in Molecules (Basel, Switzerland) (01.01.2023)
Published in Molecules (Basel, Switzerland) (01.01.2023)
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Journal Article
Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors
Gianferrara, Teresa, Pavan, Matteo, Bassani, Davide, Vincenzi, Fabrizio, Pasquini, Silvia, Bolcato, Giovanni, Varani, Katia, Spalluto, Giampiero, Federico, Stephanie, Moro, Stefano
Published in ChemMedChem (17.07.2023)
Published in ChemMedChem (17.07.2023)
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Journal Article