| Structural basis of second-generation HIV integrase inhibitor action and viral resistance NJ Cook, W Li, D Berta, M Badaoui, A Ballandras-Colas, A Nans, ... Science 367 (6479), 806-810, 2020 | 98 | 2020 |
| The structural basis for Z α1-antitrypsin polymerization in the liver SV Faull, ELK Elliston, B Gooptu, AM Jagger, I Aldobiyan, A Redzej, ... Science advances 6 (43), eabc1370, 2020 | 35 | 2020 |
| Lanthanides compete with calcium for binding to cadherins and inhibit cadherin-mediated cell adhesion LL Brayshaw, RCG Smith, M Badaoui, JA Irving, SR Price Metallomics 11 (5), 914-924, 2019 | 34 | 2019 |
| Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics ER Magd Badaoui, Pedro J. Buigues, Dénes Berta, Gaurav M. Mandana, Hankang ... Journal of Chemical Theory and Computation 18 (4), 2543-2555, 2022 | 30 | 2022 |
| Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions D Berta, P Boigues, J, M Badaoui, E Rosta Current Opinion in Structural Biology 61, 198-206, 2020 | 29 | 2020 |
| Calculating kinetic rates and membrane permeability from biased simulations M Badaoui, A Kells, C Molteni, CJ Dickson, V Hornak, E Rosta The Journal of Physical Chemistry B 122 (49), 11571-11578, 2018 | 29 | 2018 |
| Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design E Rosta, SA Harris, N Elghobashi-Meinhardt, A Pisliakov, PJ Buigues, ... Chemical Science, 2021 | 11 | 2021 |
| Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor PJ Buigues, S Gehrke, M Badaoui, B Dudas, G Mandana, T Qi, ... Journal of Chemical Theory and Computation 19 (15), 5260-5272, 2023 | 5 | 2023 |
| Supporting Information for Modelling the Active SARS-CoV-2 Helicase Complex as a Basis for Structure-based Inhibitor Design D Berta, M Badaoui, SA Martino, PJ Buigues, AV Pisliakov, ... | | |