On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study. - V. Carnevale; Simone Raugei; Simone Piana; Paolo Carloni (Comput. Phys. Commun., 2008)

On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions. - Roberto Marchese; Rita Grandori; Paolo Carloni; Simone Raugei (PLoS Comput. Biol., 2010)

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)

Mechanical coupling in the nitrogenase complex. - Qi Huang; Monika Tokmina-Lukaszewska; Lewis E. Johnson; Hayden Kallas; Bojana Ginovska; John W. Peters; Lance C. Seefeldt; Brian Bothner; Simone Raugei (PLoS Comput. Biol., 2021)