Deganutti G - Search Results

1

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.

Deganutti G, Cuzzolin A, Ciancetta A, Moro S. Deganutti G, et al. Bioorg Med Chem. 2015 Jul 15;23(14):4065-71. doi: 10.1016/j.bmc.2015.03.039. Epub 2015 Mar 20. Bioorg Med Chem. 2015. PMID: 25868747

2

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

Cuzzolin A, Sturlese M, Deganutti G, Salmaso V, Sabbadin D, Ciancetta A, Moro S. Cuzzolin A, et al. Among authors: deganutti g. J Chem Inf Model. 2016 Apr 25;56(4):687-705. doi: 10.1021/acs.jcim.5b00702. Epub 2016 Apr 14. J Chem Inf Model. 2016. PMID: 27019343

3

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

Ciancetta A, Cuzzolin A, Deganutti G, Sturlese M, Salmaso V, Cristiani A, Sabbadin D, Moro S. Ciancetta A, et al. Among authors: deganutti g. Mol Inform. 2016 Sep;35(8-9):440-8. doi: 10.1002/minf.201501011. Epub 2016 Jul 19. Mol Inform. 2016. PMID: 27546048 Review.

4

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

Deganutti G, Moro S. Deganutti G, et al. Future Med Chem. 2017 Apr;9(5):507-523. doi: 10.4155/fmc-2016-0224. Epub 2017 Mar 31. Future Med Chem. 2017. PMID: 28362130 Review.

5

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.

Deganutti G, Moro S. Deganutti G, et al. Molecules. 2017 May 16;22(5):818. doi: 10.3390/molecules22050818. Molecules. 2017. PMID: 28509867 Free PMC article.

6

Comparison of the Human A_2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations.

Deganutti G, Welihinda A, Moro S. Deganutti G, et al. ChemMedChem. 2017 Aug 22;12(16):1319-1326. doi: 10.1002/cmdc.201700200. Epub 2017 Jun 30. ChemMedChem. 2017. PMID: 28517175

7

AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.

Cuzzolin A, Deganutti G, Salmaso V, Sturlese M, Moro S. Cuzzolin A, et al. Among authors: deganutti g. ChemMedChem. 2018 Mar 20;13(6):522-531. doi: 10.1002/cmdc.201700564. Epub 2018 Jan 25. ChemMedChem. 2018. PMID: 29193885

8

Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A_2A ligand binding kinetics.

Deganutti G, Zhukov A, Deflorian F, Federico S, Spalluto G, Cooke RM, Moro S, Mason JS, Bortolato A. Deganutti G, et al. In Silico Pharmacol. 2017 Nov 20;5(1):16. doi: 10.1007/s40203-017-0037-x. eCollection 2017. In Silico Pharmacol. 2017. PMID: 29308352 Free PMC article.

9

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

Deganutti G, Salmaso V, Moro S. Deganutti G, et al. Mol Inform. 2018 Aug;37(8):e1800009. doi: 10.1002/minf.201800009. Epub 2018 Apr 19. Mol Inform. 2018. PMID: 29673107

10

Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A_2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench.

Margiotta E, Deganutti G, Moro S. Margiotta E, et al. Among authors: deganutti g. J Comput Aided Mol Des. 2018 Dec;32(12):1337-1346. doi: 10.1007/s10822-018-0174-2. Epub 2018 Oct 25. J Comput Aided Mol Des. 2018. PMID: 30361971

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