Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer. - Jinyu Li 005; Giulia Rossetti; Jens Dreyer; Simone Raugei; Emiliano Ippoliti; Bernhard Lüscher; Paolo Carloni (PLoS Comput. Biol., 2014)

Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant. - Jinyu Li 005; Jörg Vervoorts; Paolo Carloni; Giulia Rossetti; Bernhard Lüscher (BMC Bioinform., 2017)

Unifying view of mechanical and functional hotspots across class A GPCRs. - Luca Ponzoni; Giulia Rossetti; Luca Maggi; Alejandro Giorgetti; Paolo Carloni; Cristian Micheletti (PLoS Comput. Biol., 2017)

Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. - Mirko Paulikat; Daniele Vitone; Florian Karl Schackert; Nils Schuth; Alessandra Barbanente; GiovanniMaria Piccini; Emiliano Ippoliti; Giulia Rossetti; Adam H. Clark; Maarten Nachtegaal; Michael Haumann; Holger Dau; et al. (J. Chem. Inf. Model., 2023)

Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. - Ke Zuo; Riccardo Capelli; Giulia Rossetti; Rachel Nechushtai; Paolo Carloni (J. Chem. Inf. Model., 2023)

Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. - Mirko Paulikat; GiovanniMaria Piccini; Emiliano Ippoliti; Giulia Rossetti; Fabio Arnesano; Paolo Carloni (J. Chem. Inf. Model., 2023)

Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. - Simone Albani; Elisa Costanzi; Gia Linh Hoang; Maria Kuzikov; Marcus Frings; Narjes Ansari; Nicola Demitri; Toan T. Nguyen; Valerio Rizzi; Jörg B. Schulz; Carsten Bolm; Andrea Zaliani; et al. (J. Chem. Inf. Model., 2024)

Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution. - Emile de Bruyn; Anton Emil Dorn; Giulia Rossetti; Claudio Fernandez; Tiago F. Outeiro; Jörg B. Schulz; Paolo Carloni (J. Chem. Inf. Model., 2024)

Structural Systems Biology Toolkit (SSBtoolkit): From Molecular Structure to Subcellular Signaling Pathways. - Rui Pedro Ribeiro; Jonas Goßen; Giulia Rossetti; Alejandro Giorgetti (J. Chem. Inf. Model., 2025)