| Holo-like and druggable protein conformations from enhanced sampling of binding pocket volume and shape A Basciu, G Malloci, F Pietrucci, AMJJ Bonvin, AV Vargiu Journal of Chemical Information and Modeling 59 (4), 1515-1528, 2019 | 40 | 2019 |
| Molecular interactions of cephalosporins with the deep binding pocket of the RND transporter AcrB A Atzori, G Malloci, JD Prajapati, A Basciu, A Bosin, U Kleinekathöfer, ... The Journal of Physical Chemistry B 123 (22), 4625-4635, 2019 | 18 | 2019 |
| Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4 A Basciu, PI Koukos, G Malloci, AMJJ Bonvin, AV Vargiu Journal of Computer-Aided Molecular Design 34 (2), 149-162, 2020 | 14 | 2020 |
| Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA P Cacciotto, A Basciu, F Oliva, G Malloci, M Zacharias, P Ruggerone, ... Computational and Structural Biotechnology Journal 20, 252-260, 2022 | 5 | 2022 |
| Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies? M Athar, S Gervasoni, A Catte, A Basciu, G Malloci, P Ruggerone, ... Microbiology 169 (3), 001307, 2023 | 3 | 2023 |
| No dance, no partner! A tale of receptor flexibility in docking and virtual screening A Basciu, L Callea, S Motta, A Bonvin, L Bonati, A Vargiu Annual Reports in Medicinal Chemistry Part of volume Virtual Screening and …, 2022 | 3 | 2022 |
| An enhanced-sampling MD-based protocol for molecular docking A Basciu, G Malloci, F Pietrucci, AMJJ Bonvin, AV Vargiu bioRxiv, 434092, 2018 | 2 | 2018 |
| A new protocol to improve the predictive power of molecular docking A Basciu, F Pietrucci, A Bonvin, AV Vargiu European Biophysics Journal 46 (1), 2017 | 1 | 2017 |
| In Silico Generation of Holo-Like Conformations of Very Flexible Allosteric Proteins Bearing Multiple Binding Sites A Basciu, AV Vargiu, G Malloci, P Ruggerone, AM Bonvin Biophysical Journal 120 (3), 115a-116a, 2021 | | 2021 |
| EDES: A Protocol to Generate Holo-Like and Druggable Protein Conformations Starting from the APO Structure A Basciu, G Malloci, P Koukos, F Pietrucci, AMJJ Bonvin, AV Vargiu Biophysical Journal 118 (3), 44a, 2020 | | 2020 |
