| Investigating drug–target residence time in kinases through enhanced sampling simulations D Gobbo, V Piretti, RMC Di Martino, SK Tripathi, B Giabbai, P Storici, ... Journal of Chemical Theory and Computation 15 (8), 4646-4659, 2019 | 40 | 2019 |
| Machine learning and enhanced sampling simulations for computing the potential of mean force and standard binding free energy M Bertazzo, D Gobbo, S Decherchi, A Cavalli Journal of chemical theory and computation 17 (8), 5287-5300, 2021 | 27 | 2021 |
| The transition from salt-in-water to water-in-salt nanostructures in water solutions of organic ionic liquids relevant for biological applications P Kumari, VVS Pillai, D Gobbo, P Ballone, A Benedetto Physical Chemistry Chemical Physics 23 (2), 944-959, 2021 | 22 | 2021 |
| Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation P Juyoux, I Galdadas, D Gobbo, J von Velsen, M Pelosse, M Tully, ... Science 381 (6663), 1217-1225, 2023 | 11 | 2023 |
| Computational analysis of the effect of [Tea][Ms] and [Tea][H 2 PO 4] ionic liquids on the structure and stability of Aβ (17–42) amyloid fibrils D Gobbo, A Cavalli, P Ballone, A Benedetto Physical Chemistry Chemical Physics 23 (11), 6695-6709, 2021 | 8 | 2021 |
| General metadynamics protocol to simulate activation/deactivation of Class A GPCRs: Proof of principle for the Serotonin receptor JC Calderón, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of Chemical Information and Modeling 63 (10), 3105-3117, 2023 | 6 | 2023 |
| Absorption of Phosphonium Cations and Dications into a Hydrated POPC Phospholipid Bilayer: A Computational Study VVS Pillai, P Kumari, A Benedetto, D Gobbo, P Ballone The Journal of Physical Chemistry B 126 (23), 4272–4288, 2022 | 5 | 2022 |
| Solubility advantage of amorphous ketoprofen. Thermodynamic and kinetic aspects by molecular dynamics and free energy approaches D Gobbo, P Ballone, S Decherchi, A Cavalli Journal of Chemical Theory and Computation 16 (7), 4126-4140, 2020 | 5 | 2020 |
| Coarse-Grained Model of Entropy-Driven Demixing D Gobbo, P Ballone, BD Garabato The Journal of Physical Chemistry B 124 (41), 9267-9274, 2020 | 3 | 2020 |
| Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action JC Calderón, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of Chemical Information and Modeling 63 (20), 6332-6343, 2023 | 2 | 2023 |
| Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor JC Calderón, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of Chemical Information and Modeling 64 (6), 2045-2057, 2024 | | 2024 |
| Free energy and kinetics in protein-ligand binding: experimental measurements and computational estimates D Gobbo Alma Mater Studiorum – Università di Bologna, 2019 | | 2019 |
