| Exploring the PXR ligand binding mechanism with advanced Molecular Dynamics methods S Motta, L Callea, S Giani Tagliabue, L Bonati Scientific reports 8 (1), 16207, 2018 | 33 | 2018 |
| PathDetect-SOM: A neural network approach for the identification of pathways in ligand binding simulations S Motta, L Callea, L Bonati, A Pandini Journal of Chemical Theory and Computation 18 (3), 1957-1968, 2022 | 14 | 2022 |
| Metadynamics-based approaches for modeling the hypoxia-inducible factor 2α ligand binding process L Callea, L Bonati, S Motta Journal of Chemical Theory and Computation 17 (7), 3841-3851, 2021 | 13 | 2021 |
| Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations B Raghavan, M Paulikat, K Ahmad, L Callea, A Rizzi, E Ippoliti, ... Journal of Chemical Information and Modeling 63 (12), 3647-3658, 2023 | 12 | 2023 |
| No dance, no partner! A tale of receptor flexibility in docking and virtual screening A Basciu, L Callea, S Motta, AMJJ Bonvin, L Bonati, AV Vargiu Annual Reports in Medicinal Chemistry 59, 43-97, 2022 | 6 | 2022 |
| The AhR signaling mechanism: a structural point of view L Bonati, S Motta, L Callea Journal of Molecular Biology, 168296, 2023 | 2 | 2023 |
