DEGANUTTI, GIUSEPPE
DEGANUTTI, GIUSEPPE
A2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosine
2020 De Filippo, E.; Hinz, S.; Pellizzari, V.; Deganutti, G.; El-Tayeb, A.; Navarro, G.; Franco, R.; Moro, S.; Schiedel, A. C.; Muller, C. E.
AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association
2018 Cuzzolin, Alberto; Deganutti, Giuseppe; Salmaso, Veronica; Sturlese, Mattia; Moro, Stefano
Comparison of the Human A2AAdenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations
2017 Deganutti, Giuseppe; Welihinda, Ajith; Moro, Stefano
Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?
2018 Deganutti, Giuseppe; Salmaso, Veronica; Moro, Stefano
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
2018 Margiotta, Enrico; Deganutti, Giuseppe; Moro, Stefano
Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations
2016 Cuzzolin, Alberto; Sturlese, Mattia; Deganutti, Giuseppe; Salmaso, Veronica; Sabbadin, Davide; Ciancetta, Antonella; Moro, Stefano
Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies
2017 Deganutti, Giuseppe; Moro, Stefano
Evaluation of inhibitory activity and selectivity of novel sulfasalazine analogues towards human glutathione transferases
2015 Calderan, Laura; DI PAOLO, Veronica; Castellano, S.; Balzano, A. L.; Saggioro, D.; Ciancetta, Antonella; Deganutti, Giuseppe; Milite, C.; Sbardella, G.; Moro, Stefano; Quintieri, Luigi
Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations
2015 Sabbadin, D.; Ciancetta, A.; Deganutti, G.; Cuzzolin, A.; Moro, S.
Ligand-receptor recognition events decoded at molecular scale by means of molecular dynamics simulations
2016 Deganutti, Giuseppe
New insights into key determinants for adenosine 1 receptor antagonists selectivity using supervised molecular dynamics simulations
2020 Bolcato, G.; Bissaro, M.; Deganutti, G.; Sturlese, M.; Moro, S.
New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova
2016 Ciancetta, Antonella; Cuzzolin, Alberto; Deganutti, Giuseppe; Sturlese, Mattia; Salmaso, Veronica; Cristiani, Andrea; Sabbadin, Davide; Moro, Stefano
Peeking at G-protein-coupled receptors through the molecular dynamics keyhole
2019 Deganutti, G.; Moro, S.; Reynolds, C. A.
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
2019 Bissaro, Maicol; Bolcato, Giovanni; Deganutti, Giuseppe; Sturlese, Mattia; Moro, Stefano
Screening of sulfasalazine analogues for inhibition of human glutathione transferase P1-1, a target for anticancer therapy
2013 Calderan, Laura; S., Castellano; A. L., Balzano; D., Saggioro; Ciancetta, Antonella; Deganutti, Giuseppe; C., Milite; G., Sbardella; Rossi, CARLO RICCARDO; Moro, Stefano; Quintieri, Luigi
Supporting the identification of novel fragment-based positive allosteric modulators using a supervised molecular dynamics approach: A retrospective analysis considering the human A2A adenosine receptor as a key example
2017 Deganutti, Giuseppe; Moro, Stefano
Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000
2015 Deganutti, Giuseppe; Cuzzolin, Alberto; Ciancetta, Antonella; Moro, Stefano