about
Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova.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.Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics.AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association.Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations.Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy.Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.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.Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulationsCould the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from DockbenchCryo-EM structure of the active, G-protein complexed, human CGRP receptorA Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein UnbindingMolecular Signature for Receptor Engagement in the Metabolic Peptide Hormone AmylinDeconvoluting the Molecular Control of Binding and Signaling at the Amylin 3 Receptor: RAMP3 Alters Signal Propagation through Extracellular Loops of the Calcitonin ReceptorA2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosineRevisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) SimulationsPeeking at G-protein-coupled receptors through the molecular dynamics keyholeActivation of the GLP-1 receptor by a non-peptidic agonist
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description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Giuseppe Deganutti
@ast
Giuseppe Deganutti
@en
Giuseppe Deganutti
@es
Giuseppe Deganutti
@nl
type
label
Giuseppe Deganutti
@ast
Giuseppe Deganutti
@en
Giuseppe Deganutti
@es
Giuseppe Deganutti
@nl
prefLabel
Giuseppe Deganutti
@ast
Giuseppe Deganutti
@en
Giuseppe Deganutti
@es
Giuseppe Deganutti
@nl
P106
P1153
56586214200
P21
P31
P496
0000-0001-8780-2986