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)

Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations. - Robert Schulz; Attilio Vittorio Vargiu; Francesca Collu; Ulrich Kleinekathöfer; Paolo Ruggerone (PLoS Comput. Biol., 2010)

Molecular motions in drug design: the coming age of the metadynamics method. - Xevi Biarnés; Salvatore Bongarzone; Attilio Vittorio Vargiu; Paolo Carloni; Paolo Ruggerone (J. Comput. Aided Mol. Des., 2011)

Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations. - Silvia Gervasoni; Isilay Öztürk; Camilla Guccione; Andrea Bosin; Paolo Ruggerone; Giuliano Malloci (J. Chem. Inf. Model., 2023)

Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins. - Andrea Basciu; Mohd Athar; Han Kurt; Christine Neville; Giuliano Malloci; Fabrizio C. Muredda; Andrea Bosin; Paolo Ruggerone; Alexandre M. J. J. Bonvin; Attilio Vittorio Vargiu (J. Chem. Inf. Model., 2025)

Impact of Genetic Variants Associated with Neurodevelopmental Disorders on the WAVE Regulatory Complex. - Song Xie; Ke Zuo; Silvia De Rubeis; Giorgio Bonollo; Giorgio Colombo 001; Paolo Ruggerone; Paolo Carloni (J. Chem. Inf. Model., 2025)