Jacopo Sgrignani - Dissemin

All papers authored by Jacopo Sgrignani

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2019 Angelo Spinello

, Silvia Martini, Federico Berti

, Marzia Pennati, Matic Pavlin, Jacopo Sgrignani

, Giovanni Grazioso

, Giorgio Colombo

, Nadia Zaffaroni, Alessandra Magistrato

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

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2018 Jacopo Sgrignani

, Maura Garofalo, Milos Matkovic, Jessica Merulla, Carlo V. Catapano, Andrea Cavalli

Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development

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2015 Jacopo Sgrignani

, Simon Olsson, Dariusz Ekonomiuk, Davide Genini, Rolf Krause, Carlo V. Catapano, Andrea Cavalli

Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Jacopo Sgrignani

, Alessandra Magistrato

QM/MM MD Simulations on the Enzymatic Pathway of the Human Flap Endonuclease (hFEN1) Elucidating Common Cleavage Pathways to RNase H Enzymes

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Simon Olsson, Dariusz Ekonomiuk, Jacopo Sgrignani

, Andrea Cavalli

Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings

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Jacopo Sgrignani

, Beatrice Novati, Giorgio Colombo

, Giovanni Grazioso

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

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2014 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?

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Jacopo Sgrignani

, Giovanni Grazioso

, Marco De Amici

, Giorgio Colombo

Inactivation of TEM-1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

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2013 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

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Jacopo Sgrignani

, Alessandra Magistrato

First-Principles Modeling of Biological Systems and Structure-Based Drug-Design

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Ina Bisha, Alessandro Laio, Alessandra Magistrato, Alejandro Giorgetti, Jacopo Sgrignani

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations

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F. D. Leo, Jacopo Sgrignani

, Davide Bonifazi, Alessandra Magistrato

Structural and Dynamic Properties of Monoclonal Antibodies Immobilized on CNTs: A Computational Study

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2012 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

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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

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Jacopo Sgrignani

, Alessandra Magistrato

The Structural Role of Mg2+ Ions in a Class I RNA Polymerase Ribozyme: A Molecular Simulation Study

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2011 Jacopo Sgrignani

, Roberta Pierattelli

Nuclear magnetic resonance signal chemical shifts and molecular simulations: a multidisciplinary approach to modeling copper protein structures

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Jacopo Sgrignani

, Duvan Franco, Alessandra Magistrato

Theoretical studies of homogeneous catalysts mimicking nitrogenase

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2009 Jacopo Sgrignani

, Claudia Bonaccini, Giovanni Grazioso

, Matteo Chioccioli, Andrea Cavalli, Paola Gratteri

Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations

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All papers authored by Jacopo Sgrignani