DEGANUTTI, GIUSEPPE

DEGANUTTI, GIUSEPPE  

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Titolo Data di pubblicazione Autori Rivista Serie Titolo libro
A2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosine 2020 Deganutti G.Moro S. + BIOCHEMICAL PHARMACOLOGY - -
AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association 2018 Cuzzolin, AlbertoDeganutti, GiuseppeSalmaso, VeronicaSturlese, MattiaMoro, Stefano CHEMMEDCHEM - -
Comparison of the Human A2AAdenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations 2017 Deganutti, GiuseppeMoro, Stefano + CHEMMEDCHEM - -
Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1? 2018 Deganutti, GiuseppeSalmaso, VeronicaMoro, Stefano MOLECULAR INFORMATICS - -
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, ENRICODeganutti, GiuseppeMoro, Stefano JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN - -
Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations 2016 CUZZOLIN, ALBERTOSTURLESE, MATTIADEGANUTTI, GIUSEPPESALMASO, VERONICASABBADIN, DAVIDEMORO, STEFANO + JOURNAL OF CHEMICAL INFORMATION AND MODELING - -
Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies 2017 Deganutti, GiuseppeMoro, Stefano FUTURE MEDICINAL CHEMISTRY - -
Evaluation of inhibitory activity and selectivity of novel sulfasalazine analogues towards human glutathione transferases 2015 CALDERAN, LAURADI PAOLO, VERONICACIANCETTA, ANTONELLADEGANUTTI, GIUSEPPEMORO, STEFANOQUINTIERI, LUIGI + - - 37° Convegno della Società Italiana di Farmacologia - I nuovi orizzonti della ricerca farmacologica: tra etica e scienza
Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations 2015 Deganutti G.Cuzzolin A.Moro S. + MEDCHEMCOMM - -
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. BIOMOLECULES - -
New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova 2016 CUZZOLIN, ALBERTODEGANUTTI, GIUSEPPESTURLESE, MATTIASALMASO, VERONICASABBADIN, DAVIDEMORO, STEFANO + MOLECULAR INFORMATICS - -
Peeking at G-protein-coupled receptors through the molecular dynamics keyhole 2019 Deganutti G.Moro S. + FUTURE MEDICINAL CHEMISTRY - -
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, MaicolBolcato, GiovanniDeganutti, GiuseppeSturlese, MattiaMoro, Stefano MOLECULES - -
Screening of sulfasalazine analogues for inhibition of human glutathione transferase P1-1, a target for anticancer therapy 2013 CALDERAN, LAURACIANCETTA, ANTONELLADEGANUTTI, GIUSEPPEROSSI, CARLO RICCARDOMORO, STEFANOQUINTIERI, LUIGI + - - 36° Congresso Nazionale della Società Italiana di Farmacologia
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, GiuseppeMoro, Stefano MOLECULES - -
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, GIUSEPPECUZZOLIN, ALBERTOMORO, STEFANO + BIOORGANIC & MEDICINAL CHEMISTRY - -