Bolcato G - Search Results

1

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332.

Pavan M, Bolcato G, Bassani D, Sturlese M, Moro S. Pavan M, et al. Among authors: bolcato g. J Enzyme Inhib Med Chem. 2021 Dec;36(1):1646-1650. doi: 10.1080/14756366.2021.1954919. J Enzyme Inhib Med Chem. 2021. PMID: 34289752 Free PMC article.

2

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database.

Bolcato G, Cuzzolin A, Bissaro M, Moro S, Sturlese M. Bolcato G, et al. Int J Mol Sci. 2019 Jul 20;20(14):3558. doi: 10.3390/ijms20143558. Int J Mol Sci. 2019. PMID: 31330841 Free PMC article.

3

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A_2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations.

Bissaro M, Bolcato G, Deganutti G, Sturlese M, Moro S. Bissaro M, et al. Among authors: bolcato g. Molecules. 2019 Jul 29;24(15):2752. doi: 10.3390/molecules24152752. Molecules. 2019. PMID: 31362426 Free PMC article.

4

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach.

Palazzotti D, Bissaro M, Bolcato G, Astolfi A, Felicetti T, Sabatini S, Sturlese M, Cecchetti V, Barreca ML, Moro S. Palazzotti D, et al. Among authors: bolcato g. Int J Mol Sci. 2019 Aug 19;20(16):4041. doi: 10.3390/ijms20164041. Int J Mol Sci. 2019. PMID: 31430864 Free PMC article.

5

New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations.

Bolcato G, Bissaro M, Deganutti G, Sturlese M, Moro S. Bolcato G, et al. Biomolecules. 2020 May 7;10(5):732. doi: 10.3390/biom10050732. Biomolecules. 2020. PMID: 32392873 Free PMC article.

6

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection.

Jiménez-Luna J, Cuzzolin A, Bolcato G, Sturlese M, Moro S. Jiménez-Luna J, et al. Among authors: bolcato g. Molecules. 2020 May 27;25(11):2487. doi: 10.3390/molecules25112487. Molecules. 2020. PMID: 32471211 Free PMC article.

7

Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors.

Cescon E, Bolcato G, Federico S, Bissaro M, Valentini A, Ferlin MG, Spalluto G, Sturlese M, Moro S. Cescon E, et al. Among authors: bolcato g. ACS Med Chem Lett. 2020 Apr 28;11(6):1168-1174. doi: 10.1021/acsmedchemlett.0c00028. eCollection 2020 Jun 11. ACS Med Chem Lett. 2020. PMID: 32550997 Free PMC article.

8

Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference.

Bolcato G, Bissaro M, Sturlese M, Moro S. Bolcato G, et al. Molecules. 2020 Oct 12;25(20):4651. doi: 10.3390/molecules25204651. Molecules. 2020. PMID: 33053878 Free PMC article.

9

Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir.

Bolcato G, Bissaro M, Pavan M, Sturlese M, Moro S. Bolcato G, et al. Sci Rep. 2020 Dec 1;10(1):20927. doi: 10.1038/s41598-020-77700-z. Sci Rep. 2020. PMID: 33262359 Free PMC article.

10

Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M^pro by Using Supervised Molecular Dynamics (SuMD) Simulations.

Bissaro M, Bolcato G, Pavan M, Bassani D, Sturlese M, Moro S. Bissaro M, et al. Among authors: bolcato g. ChemMedChem. 2021 Jul 6;16(13):2075-2081. doi: 10.1002/cmdc.202100156. Epub 2021 May 6. ChemMedChem. 2021. PMID: 33797868 Free PMC article.

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