Pedro J. Buigues

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Edina RostaUniversity College LondonVerified email at ucl.ac.uk
Magd BadaouiExscientiaVerified email at exscientia.co.uk
Dénes BertaResearch Fellow, University College LondonVerified email at ucl.ac.uk
Ramon Crehuet (ORCID: 0000-0002-6...Institute of Advanced Chemistry of Catalonia (RoR: 03srn9y98), CSIC. Barcelona, SpainVerified email at iqac.csic.es
Kresten Lindorff-LarsenLinderstrøm-Lang Centre for Protein Science, Department of Biology, University of CopenhagenVerified email at bio.ku.dk
Xavier SalvatellaResearch Professor at ICREA and Group Leader at IRB BarcelonaVerified email at irbbarcelona.org
Carla MolteniKing's College London, Physics DepartmentVerified email at kcl.ac.uk
Fahim FaiziUniversity College LondonVerified email at ucl.ac.uk

Pedro J. Buigues

PhD Student, University College London

Verified email at ucl.ac.uk - Homepage

Metalloproteins Machine Learning Molecular Dynamics Enhanced Sampling.


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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	35	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	29	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	25	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	8	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	3	2023
Simulated tempering with irreversible Gibbs sampling techniques F Faizi, PJ Buigues, G Deligiannidis, E Rosta The Journal of Chemical Physics 153 (21), 2020	1	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, ...

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