| Bayesian-maximum-entropy reweighting of IDP ensembles based on NMR chemical shifts R Crehuet, PJ Buigues, X Salvatella, K Lindorff-Larsen Entropy 21 (9), 898, 2019 | 36 | 2019 |
| Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions D Berta, PJ Buigues, M Badaoui, E Rosta Current Opinion in Structural Biology 61, 198-206, 2020 | 28 | 2020 |
| Combined free-energy calculation and machine learning methods for understanding ligand unbinding kinetics M Badaoui, PJ Buigues, D Berta, GM Mandana, H Gu, T Foldes, ... Journal of chemical theory and computation 18 (4), 2543-2555, 2022 | 27 | 2022 |
| 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, ... Chemical Science 12 (40), 13492-13505, 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 | 4 | 2023 |
| Simulated tempering with irreversible Gibbs sampling techniques F Faizi, PJ Buigues, G Deligiannidis, E Rosta The Journal of Chemical Physics 153 (21), 2020 | 2 | 2020 |
| Developments on Enhanced Sampling and Machine Learning Analysis Techniques for Understanding Biomolecular Events PJ Buigues Jorro UCL (University College London), 2023 | | 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, ... | | |
Edina RostaUniversity College London在 ucl.ac.uk 的电子邮件经过验证
