Grazioso G - Search Results

1

Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex.

Fassi EMA, Sgrignani J, D'Agostino G, Cecchinato V, Garofalo M, Grazioso G, Uguccioni M, Cavalli A. Fassi EMA, et al. Among authors: grazioso g. Comput Struct Biotechnol J. 2019 Jun 21;17:886-894. doi: 10.1016/j.csbj.2019.06.020. eCollection 2019. Comput Struct Biotechnol J. 2019. PMID: 31333815 Free PMC article.

2

Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach.

Grazioso G, Cavalli A, De Amici M, Recanatini M, De Micheli C. Grazioso G, et al. J Comput Chem. 2008 Nov 30;29(15):2593-602. doi: 10.1002/jcc.21019. J Comput Chem. 2008. PMID: 18478580

3

Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.

Sgrignani J, Bonaccini C, Grazioso G, Chioccioli M, Cavalli A, Gratteri P. Sgrignani J, et al. Among authors: grazioso g. J Comput Chem. 2009 Nov 30;30(15):2443-54. doi: 10.1002/jcc.21251. J Comput Chem. 2009. PMID: 19360794

4

Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations.

Grazioso G, Limongelli V, Branduardi D, Novellino E, De Micheli C, Cavalli A, Parrinello M. Grazioso G, et al. J Am Chem Soc. 2012 Jan 11;134(1):453-63. doi: 10.1021/ja208485w. Epub 2011 Dec 8. J Am Chem Soc. 2012. PMID: 22092197

5

Inactivation of TEM-1 by avibactam (NXL-104): insights from quantum mechanics/molecular mechanics metadynamics simulations.

Sgrignani J, Grazioso G, De Amici M, Colombo G. Sgrignani J, et al. Among authors: grazioso g. Biochemistry. 2014 Aug 12;53(31):5174-85. doi: 10.1021/bi500589x. Epub 2014 Jul 30. Biochemistry. 2014. PMID: 25050826

6

Covalent docking of selected boron-based serine beta-lactamase inhibitors.

Sgrignani J, Novati B, Colombo G, Grazioso G. Sgrignani J, et al. Among authors: grazioso g. J Comput Aided Mol Des. 2015 May;29(5):441-50. doi: 10.1007/s10822-015-9834-7. Epub 2015 Feb 13. J Comput Aided Mol Des. 2015. PMID: 25676821

7

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics.

Grazioso G, Sgrignani J, Capelli R, Matera C, Dallanoce C, De Amici M, Cavalli A. Grazioso G, et al. J Chem Inf Model. 2015 Dec 28;55(12):2528-39. doi: 10.1021/acs.jcim.5b00459. Epub 2015 Nov 20. J Chem Inf Model. 2015. PMID: 26569022

8

Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations.

Sgrignani J, Grazioso G, De Amici M. Sgrignani J, et al. Among authors: grazioso g. Biochemistry. 2016 Sep 13;55(36):5191-200. doi: 10.1021/acs.biochem.6b00461. Epub 2016 Aug 31. Biochemistry. 2016. PMID: 27534275

9

Structure-based approach for identification of novel phenylboronic acids as serine-β-lactamase inhibitors.

Sgrignani J, De Luca F, Torosyan H, Docquier JD, Duan D, Novati B, Prati F, Colombo G, Grazioso G. Sgrignani J, et al. Among authors: grazioso g. J Comput Aided Mol Des. 2016 Oct;30(10):851-861. doi: 10.1007/s10822-016-9962-8. Epub 2016 Sep 8. J Comput Aided Mol Des. 2016. PMID: 27632226

10

First Food-Derived Peptide Inhibitor of the Protein-Protein Interaction between Gain-of-Function PCSK9^D374Y and the Low-Density Lipoprotein Receptor.

Grazioso G, Bollati C, Sgrignani J, Arnoldi A, Lammi C. Grazioso G, et al. J Agric Food Chem. 2018 Oct 10;66(40):10552-10557. doi: 10.1021/acs.jafc.8b03233. Epub 2018 Sep 28. J Agric Food Chem. 2018. PMID: 30226051

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