Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?

di Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Pubblicato in Front Chem (2020)

The rise of molecular simulations in fragment-based drug design (FBDD): an overview

di Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Pubblicato in Drug Discov Today (2020)

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

di Bolcato, Giovanni, Bissaro, Maicol, Sturlese, Mattia, Moro, Stefano
Pubblicato in Molecules (2020)

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

di Bolcato, Giovanni, Cuzzolin, Alberto, Bissaro, Maicol, Moro, Stefano, Sturlese, Mattia
Pubblicato in Int J Mol Sci (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...

di Bissaro, Maicol, Bolcato, Giovanni, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Pubblicato in Molecules (2019)

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

di Bolcato, Giovanni, Bissaro, Maicol, Deganutti, Giuseppe, Sturlese, Mattia, Moro, Stefano
Pubblicato in Biomolecules (2020)

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

di Bolcato, Giovanni, Bissaro, Maicol, Pavan, Matteo, Sturlese, Mattia, Moro, Stefano
Pubblicato in Sci Rep (2020)

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

di Pavan, Matteo, Bolcato, Giovanni, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Pubblicato in J Enzyme Inhib Med Chem (2021)

Coupling Supervised Molecular Dynamics (SuMD) with Entropy Estimations To Shine Light on the Stability of Multiple Binding Sites

di Panday, Shailesh Kumar, Sturlese, Mattia, Salmaso, Veronica, Ghosh, Indira, Moro, Stefano
Pubblicato in ACS Med Chem Lett (2019)

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

di Jiménez-Luna, José, Cuzzolin, Alberto, Bolcato, Giovanni, Sturlese, Mattia, Moro, Stefano
Pubblicato in Molecules (2020)

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations

di Cuzzolin, Alberto, Sturlese, Mattia, Malvacio, Ivana, Ciancetta, Antonella, Moro, Stefano, Ragno, Rino
Pubblicato in Molecules (2015)

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

di Bissaro, Maicol, Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Pubblicato in ChemMedChem (2021)

Identification of a Novel Mcl-1 Protein Binding Motif

di Placzek, William J., Sturlese, Mattia, Wu, Bainan, Cellitti, Jason F., Wei, Jun, Pellecchia, Maurizio
Pubblicazione 2011

Molecular architecture and the structural basis for anion interaction in prestin and SLC26 transporters

di Gorbunov, Dmitry, Sturlese, Mattia, Nies, Florian, Kluge, Murielle, Bellanda, Massimo, Battistutta, Roberto, Oliver, Dominik
Pubblicazione 2014

Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors

di Malvacio, Ivana, Cuzzolin, Alberto, Sturlese, Mattia, Vera, D. Mariano A., Moyano, E. Laura, Moro, Stefano
Pubblicato in J Enzyme Inhib Med Chem (2017)

Dopamine-derived Quinones Affect the Structure of the Redox Sensor DJ-1 through Modifications at Cys-106 and Cys-53

di Girotto, Stefania, Sturlese, Mattia, Bellanda, Massimo, Tessari, Isabella, Cappellini, Rekha, Bisaglia, Marco, Bubacco, Luigi, Mammi, Stefano
Pubblicazione 2012

HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

di Ferrari, Francesca, Bissaro, Maicol, Fabbian, Simone, De Almeida Roger, Jessica, Mammi, Stefano, Moro, Stefano, Bellanda, Massimo, Sturlese, Mattia
Pubblicato in J Enzyme Inhib Med Chem (2020)

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

di Federico, Stephanie, Redenti, Sara, Sturlese, Mattia, Ciancetta, Antonella, Kachler, Sonja, Klotz, Karl-Norbert, Cacciari, Barbara, Moro, Stefano, Spalluto, Giampiero
Pubblicato in PLoS One (2015)

Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors

di Cescon, Eleonora, Bolcato, Giovanni, Federico, Stephanie, Bissaro, Maicol, Valentini, Alice, Ferlin, Maria Grazia, Spalluto, Gianpiero, Sturlese, Mattia, Moro, Stefano
Pubblicato in ACS Med Chem Lett (2020)

Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs

di Bortolozzi, Roberta, Mattiuzzo, Elena, Dal Pra, Matteo, Sturlese, Mattia, Moro, Stefano, Hamel, Ernest, Carta, Davide, Viola, Giampietro, Ferlin, Maria Grazia
Pubblicato in Eur J Med Chem (2017)