Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. - Katrin Spiegel; Alessandra Magistrato; Patrick Maurer; Paolo Ruggerone; Ursula Rothlisberger; Paolo Carloni; Jan Reedijk; Michael L. Klein (J. Comput. Chem., 2008)

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)

Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT. - Ina Bisha; Alex Rodriguez; Alessandro Laio; Alessandra Magistrato (PLoS Comput. Biol., 2014)

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)

Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme. - Ida Ritacco; Angelo Spinello; Emiliano Ippoliti; Alessandra Magistrato (J. Chem. Inf. Model., 2019)

How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways? - Angelo Spinello; Elena Vecile; Antonio Abbate; Aldo Dobrina; Alessandra Magistrato (J. Chem. Inf. Model., 2019)

Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators. - Jure Borisek; Andrea Saltalamacchia; Angelo Spinello; Alessandra Magistrato (J. Chem. Inf. Model., 2020)

All-Atom Simulations Uncover the Molecular Terms of the NKCC1 Transport Mechanism. - Pavel Janos; Alessandra Magistrato (J. Chem. Inf. Model., 2021)

Molecular Mechanisms of the Blockage of Glioblastoma Motility. - Jing Xu; Federica Simonelli; Xiaoyun Li; Angelo Spinello; Sara Laporte; Vincent Torre; Alessandra Magistrato (J. Chem. Inf. Model., 2021)

All-Atom Simulations Elucidate the Impact of U2AF2 Cancer-Associated Mutations on Pre-mRNA Recognition. - Riccardo Rozza; Andrea Saltalamacchia; Clarissa Orrico; Pavel Janos; Alessandra Magistrato (J. Chem. Inf. Model., 2022)

Monovalent Ionic Atmosphere Modulates the Selection of Suboptimal RNA Sequences by Splicing Factors' RNA Recognition Motifs. - Riccardo Rozza; Pavel Janos; Alessandra Magistrato (J. Chem. Inf. Model., 2023)

Molecular Dynamics Simulations Elucidate the Molecular Basis of Pre-mRNA Translocation by the Prp2 Spliceosomal Helicase. - Sefora Naomi Agrò; Riccardo Rozza; Santiago Movilla; Jana Aupic; Alessandra Magistrato (J. Chem. Inf. Model., 2023)

Assessing the Binding Mode of a Splicing Modulator Stimulating Pre-mRNA Binding to the Plastic U2AF2 Splicing Factor. - Riccardo Rozza; Pavel Janos; Alessandra Magistrato (J. Chem. Inf. Model., 2023)

Assessing the Mechanism of Rac1b: An All-Atom Simulation Study of the Alternative Spliced Variant of Rac1 Small Rho GTPase. - Sofia Cresca; Angela Parise; Alessandra Magistrato (J. Chem. Inf. Model., 2024)