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2020 – today
- 2020
[j10]Jure Borisek, Andrea Saltalamacchia, Angelo Spinello, Alessandra Magistrato
:
Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators. J. Chem. Inf. Model. 60(5): 2510-2521 (2020)
2010 – 2019
- 2019
- [j9]Angelo Spinello, Elena Vecile, Antonio Abbate, Aldo Dobrina, Alessandra Magistrato:
How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways? J. Chem. Inf. Model. 59(1): 351-359 (2019) - [j8]Ida Ritacco, Angelo Spinello, Emiliano Ippoliti, Alessandra Magistrato:
Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme. J. Chem. Inf. Model. 59(6): 2930-2940 (2019) - 2015
- [j7]Jacopo Sgrignani, Marcella Iannuzzi, Alessandra Magistrato:
Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations. J. Chem. Inf. Model. 55(10): 2218-2226 (2015) - 2014
- [j6]Jacopo Sgrignani, Marta Bon, Giorgio Colombo, Alessandra Magistrato:
Computational Approaches Elucidate the Allosteric Mechanism of Human Aromatase Inhibition: A Novel Possible Route to Small-Molecule Regulation of CYP450s Activities? J. Chem. Inf. Model. 54(10): 2856-2868 (2014) - [j5]Ina Bisha, Alex Rodriguez, Alessandro Laio, Alessandra Magistrato:
Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT. PLoS Comput. Biol. 10(12) (2014) - 2013
- [j4]Duvan Franco, Jacopo Sgrignani, Giovanni Bussi, Alessandra Magistrato:
Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations. J. Chem. Inf. Model. 53(6): 1371-1387 (2013) - 2012
- [j3]Jacopo Sgrignani, Alessandra Magistrato, Matteo Dal Peraro, Alejandro J. Vila, Paolo Carloni, Roberta Pierattelli:
On the active site of mononuclear B1 metallo β-lactamases: a computational study. J. Comput. Aided Mol. Des. 26(4): 425-435 (2012) - [j2]Jacopo Sgrignani, Alessandra Magistrato:
Influence of the Membrane Lipophilic Environment on the Structure and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme. A Computational Study. J. Chem. Inf. Model. 52(6): 1595-1606 (2012)
2000 – 2009
- 2008
- [j1]Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein:
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. J. Comput. Chem. 29(1): 38-49 (2008)
Coauthor Index
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