List of works - Giuseppe Deganutti

A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding

scientific article published on 09 March 2020

A2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosine

scientific article published on 18 November 2019

Activation of the GLP-1 receptor by a non-peptidic agonist

scientific article published on 08 January 2020

Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics

scientific article published on 27 August 2020

AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association.

scientific article published on 29 November 2017

Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations

scientific article published on 18 May 2017

Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?

scientific article published on 19 April 2018

Could 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 Dockbench

scientific article published on 25 October 2018

Cryo-EM structure of the active, G-protein complexed, human CGRP receptor

scientific article published in Nature

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 28 March 2016

Deconvoluting the Molecular Control of Binding and Signaling at the Amylin 3 Receptor: RAMP3 Alters Signal Propagation through Extracellular Loops of the Calcitonin Receptor

scientific article published on 18 March 2019

Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies

scientific article published on 31 March 2017

Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations

article

Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy.

scientific article published on 15 February 2018

Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics

scientific article published on 20 November 2017

Molecular Signature for Receptor Engagement in the Metabolic Peptide Hormone Amylin

scientific article published on 23 April 2018

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

scientific article

Partial agonism improves the anti-hyperglycaemic efficacy of an oxyntomodulin-derived GLP-1R/GCGR co-agonist

scientific article published on 30 April 2021

Peeking at G-protein-coupled receptors through the molecular dynamics keyhole

scientific article published on 19 March 2019

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

scientific article published on 29 July 2019

Structure and dynamics of the active Gs-coupled human secretin receptor

scientific article published on 18 August 2020

Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein

scientific article published on 26 October 2020

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

scientific article published on 16 May 2017

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.

scientific article published on 20 March 2015

List of works by Giuseppe Deganutti