Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations. - Jacopo Sgrignani; Claudia Bonaccini; Giovanni Grazioso; Matteo Chioccioli; Andrea Cavalli; Paola Gratteri (J. Comput. Chem., 2009)

On the active site of mononuclear B1 metallo β-lactamases: a computational study. - Jacopo Sgrignani; Alessandra Magistrato; Matteo Dal Peraro; Alejandro J. Vila; Paolo Carloni; Roberta Pierattelli (J. Comput. Aided Mol. Des., 2012)

Influence of the Membrane Lipophilic Environment on the Structure and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme. A Computational Study. - Jacopo Sgrignani; Alessandra Magistrato (J. Chem. Inf. Model., 2012)

Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations. - Duvan Franco; Jacopo Sgrignani; Giovanni Bussi; Alessandra Magistrato (J. Chem. Inf. Model., 2013)

Computational Approaches Elucidate the Allosteric Mechanism of Human Aromatase Inhibition: A Novel Possible Route to Small-Molecule Regulation of CYP450s Activities? - Jacopo Sgrignani; Marta Bon; Giorgio Colombo 001; Alessandra Magistrato (J. Chem. Inf. Model., 2014)

Covalent docking of selected boron-based serine beta-lactamase inhibitors. - Jacopo Sgrignani; Beatrice Novati; Giorgio Colombo 001; Giovanni Grazioso (J. Comput. Aided Mol. Des., 2015)

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics. - Giovanni Grazioso; Jacopo Sgrignani; Romina Capelli; Carlo Matera; Clelia Dallanoce; Marco De Amici; Andrea Cavalli (J. Chem. Inf. Model., 2015)

Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations. - Jacopo Sgrignani; Marcella Iannuzzi; Alessandra Magistrato (J. Chem. Inf. Model., 2015)

Structure-based approach for identification of novel phenylboronic acids as serine-β-lactamase inhibitors. - Jacopo Sgrignani; Filomena De Luca; Hayarpi Torosyan; Jean-Denis Docquier; Da Duan; Beatrice Novati; Fabio Prati; Giorgio Colombo 001; Giovanni Grazioso (J. Comput. Aided Mol. Des., 2016)