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Giuseppe Deganutti
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Cryo-EM structure of the active, Gs-protein complexed, human CGRP receptor
YL Liang, M Khoshouei, G Deganutti, A Glukhova, C Koole, TS Peat, ...
Nature 561 (7724), 492-497, 2018
2022018
Activation of the GLP-1 receptor by a non-peptidic agonist
P Zhao, YL Liang, MJ Belousoff, G Deganutti, MM Fletcher, FS Willard, ...
Nature 577 (7790), 432-436, 2020
982020
Deciphering the complexity of ligand–protein recognition pathways using supervised molecular dynamics (SuMD) simulations
A Cuzzolin, M Sturlese, G Deganutti, V Salmaso, D Sabbadin, A Ciancetta, ...
Journal of chemical information and modeling 56 (4), 687-705, 2016
732016
Structure and Dynamics of Adrenomedullin Receptors AM1 and AM2 Reveal Key Mechanisms in the Control of Receptor Phenotype by Receptor Activity …
YL Liang, MJ Belousoff, MM Fletcher, X Zhang, M Khoshouei, G Deganutti, ...
ACS pharmacology & translational science 3 (2), 263-284, 2020
592020
Molecular signature for receptor engagement in the metabolic peptide hormone amylin
RL Bower, L Yule, TA Rees, G Deganutti, ER Hendrikse, PWR Harris, ...
ACS Pharmacology & Translational Science 1 (1), 32-49, 2018
472018
Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive …
G Deganutti, A Cuzzolin, A Ciancetta, S Moro
Bioorganic & medicinal chemistry 23 (14), 4065-4071, 2015
472015
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein
G Deganutti, F Prischi, CA Reynolds
Journal of computer-aided molecular design 35, 195-207, 2021
402021
Structure and dynamics of the active Gs-coupled human secretin receptor
M Dong, G Deganutti, SJ Piper, YL Liang, M Khoshouei, MJ Belousoff, ...
Nature communications 11 (1), 4137, 2020
392020
Exploring the recognition pathway at the human A 2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations
D Sabbadin, A Ciancetta, G Deganutti, A Cuzzolin, S Moro
Medchemcomm 6 (6), 1081-1085, 2015
382015
Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations
G Deganutti, A Welihinda, S Moro
ChemMedChem 12 (16), 1319-1326, 2017
272017
Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies
G Deganutti, S Moro
Future Medicinal Chemistry 9 (5), 507-523, 2017
272017
Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy
E Dal Maso, Y Zhu, V Pham, CA Reynolds, G Deganutti, CA Hick, D Yang, ...
Biochemical Pharmacology 150, 214-244, 2018
252018
A supervised molecular dynamics approach to unbiased ligand–protein unbinding
G Deganutti, S Moro, CA Reynolds
Journal of Chemical Information and Modeling 60 (3), 1804-1817, 2020
242020
AquaMMapS: an alternative tool to monitor the role of water molecules during protein–ligand association
A Cuzzolin, G Deganutti, V Salmaso, M Sturlese, S Moro
ChemMedChem 13 (6), 522-531, 2018
212018
Supporting the identification of novel fragment-based positive allosteric modulators using a supervised molecular dynamics approach: a retrospective analysis considering the …
G Deganutti, S Moro
Molecules 22 (5), 818, 2017
192017
A2A and A2B adenosine receptors: The extracellular loop 2 determines high (A2A) or low affinity (A2B) for adenosine
E De Filippo, S Hinz, V Pellizzari, G Deganutti, A El-Tayeb, G Navarro, ...
Biochemical Pharmacology 172, 113718, 2020
182020
Impact of protein–ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics
G Deganutti, A Zhukov, F Deflorian, S Federico, G Spalluto, RM Cooke, ...
In Silico Pharmacology 5, 1-13, 2017
162017
Structural and functional diversity among agonist-bound states of the GLP-1 receptor
BP Cary, G Deganutti, P Zhao, TT Truong, SJ Piper, X Liu, MJ Belousoff, ...
Nature Chemical Biology 18 (3), 256-263, 2022
142022
Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation
G Deganutti, YL Liang, X Zhang, M Khoshouei, L Clydesdale, ...
Nature Communications 13 (1), 92, 2022
112022
Deconvoluting the molecular control of binding and signaling at the amylin 3 receptor: RAMP3 alters signal propagation through extracellular loops of the calcitonin receptor
V Pham, Y Zhu, E Dal Maso, CA Reynolds, G Deganutti, S Atanasio, ...
ACS Pharmacology & Translational Science 2 (3), 183-197, 2019
112019
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