Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12- Supramolecular Organometallic Cage. - Gantulga Norjmaa; Pietro Vidossich; Jean-Didier Maréchal; Gregori Ujaque (J. Chem. Inf. Model., 2021)

Alchemical Free Energy Calculations to Investigate Protein-Protein Interactions: the Case of the CDC42/PAK1 Complex. - Maria Antonietta La Serra; Pietro Vidossich; Isabella Acquistapace; Anand K. Ganesan; Marco de Vivo (J. Chem. Inf. Model., 2022)

On the Role of Molecular Conformation of the 8-Oxoguanine Lesion in Damaged DNA Processing by Polymerases. - Inacrist Geronimo; Pietro Vidossich; Marco de Vivo (J. Chem. Inf. Model., 2023)

Correct Nucleotide Selection Is Confined at the Binding Site of Polymerase Enzymes. - David Ricardo Figueroa Blanco; Pietro Vidossich; Marco de Vivo (J. Chem. Inf. Model., 2024)

Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase. - Pietro Vidossich; Madushanka Manathunga; Andreas W. Götz; Kenneth M. Merz Jr.; Marco de Vivo (J. Chem. Inf. Model., 2025)