| 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 | 42 | 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 | 19 | 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 | 15 | 2020 |
| 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 | 6 | 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 |
| 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 | 6 | 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 |
| Machine learning integrating protein structure, sequence, and dynamics to predict the enzyme activity of bovine enterokinase variants NAE Venanzi, A Basciu, AV Vargiu, A Kiparissides, PA Dalby, ... Journal of Chemical Information and Modeling 64 (7), 2681-2694, 2024 | 1 | 2024 |
| 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 |
