Author

P. J. Buigues

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biophysics· 2 Biochemistry· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 2 Research Focus:drug response / drug discovery· 2 Approach:statistical model· 2 Organism:human· 1 Approach:machine learning (classical)· 1 Assay:protein structure· 1 Research Focus:protein structure prediction· 1 Organism:virus· 1

Frequent Co-Authors

E. Rosta· 3 shared M. Badaoui· 3 shared D. Berta· 2 shared A. Pisliakov· 1 shared C. J. Dickson· 1 shared C. Molteni· 1 shared E. Frezza· 1 shared G. Bottegoni· 1 shared

Activity by Year

2020-2023 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 27 mutual co-author links

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3 shared papersBiophysics

E. Rosta

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Author profile →

3 papers

Recent·Most cited

Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor.

P. J. Buigues, S. Gehrke, M. Badaoui, G. Mandana, T. Qi, G. Bottegoni, E. Rosta

This paper investigates the unbinding mechanism of muscarinic antagonists from hMR3, identifying structural bottlenecks and key residues involved in the process.

bioRxiv · Jan 3, 2023Biophysics

Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics

M. Badaoui, P. J. Buigues, D. Berta, G. M. Mandana, H. Gu, T. Földes, C. J. Dickson, V. Hornak, M. Kato, C. Molteni, S. D. Parsons, E. Rosta

This paper develops a computational method combining free energy calculations and machine learning to predict ligand unbinding kinetics and identify key interactions for drug design.

bioRxiv · Sep 8, 2021Biophysics

Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design

D. Berta, M. Badaoui, P. J. Buigues, S. A. Martino, A. Pisliakov, N. Elghobashi-Meinhardt, G. Wells, S. A. Harris, E. Frezza, E. Rosta

This study models the active SARS-CoV-2 helicase complex to provide structural insights for inhibitor design.

bioRxiv · Nov 3, 2020Biochemistry