Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case. - Giuliano Malloci; Giovanni Serra; Andrea Bosin; Attilio Vittorio Vargiu (Comput., 2016)

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape. - Andrea Basciu; Giuliano Malloci; Fabio Pietrucci; Alexandre M. J. J. Bonvin; Attilio Vittorio Vargiu (J. Chem. Inf. Model., 2019)

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4. - Andrea Basciu; Panagiotis I. Koukos; Giuliano Malloci; Alexandre M. J. J. Bonvin; Attilio Vittorio Vargiu (J. Comput. Aided Mol. Des., 2020)

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)