Arianna Fornili

This paper introduces a deep learning method to segment protein binding sites into fragment-specific regions using molecular dynamics data, achieving high accuracy in predicting ligand-binding conformations.

The paper uses AlphaFold and cryo-EM to reveal the structure of the type II secretion system's pilus assembly platform and its organization across membranes.

TrIPP identifies ionisable residue pKa changes during molecular dynamics simulations and links them to environmental changes.

This study investigates the activation mechanism of GPR68 using computational and in vitro methods, identifying key residues and structural changes involved in pH-dependent activation.