Author

E. Rosta

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· 4 Biochemistry· 1

Signature Assays, Organisms & Methods

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Approach:statistical model· 3 Approach:deep learning· 2 Research Focus:drug response / drug discovery· 2 Approach:mechanistic / dynamical model· 2 Research Focus:protein folding & dynamics· 2 Organism:bacteria (other)· 1 Research Focus:cancer & tumor microenvironment· 1 Research Focus:cell signaling & trafficking· 1

Frequent Co-Authors

M. Badaoui· 3 shared P. J. Buigues· 3 shared D. Berta· 2 shared A. Pisliakov· 1 shared C. J. Dickson· 1 shared C. Molteni· 1 shared E. Frezza· 1 shared F. Sicard· 1 shared

Activity by Year

2020-2023 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 24 mutual co-author links

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3 shared papersBiophysics

M. Badaoui

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Author profile →

5 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

Structural dynamics and catalytic mechanism of ATP13A2 (PARK9) from simulations

T. Mateeva, M. Klaehn, E. Rosta

This study models the structure and catalytic mechanism of ATP13A2 using MD and QM/MM simulations, revealing the role of Mg2+ ions and key residues in ATP phosphorylation.

bioRxiv · Jun 1, 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

Molecular simulations unravel the molecular principles that mediate selective permeability of carboxysome shell protein

M. Faulkner, I. Szabo, S. L. Weetman, F. Sicard, R. G. Huber, P. J. Bond, E. Rosta, L.-N. Liu

This study uses molecular simulations to uncover how carboxysome shell protein CcmK2 controls molecular permeability through its central pore, validated by experimental mutagenesis.

Scientific Reports · Oct 15, 2020Peer-reviewedBiophysics