Author

P. Robustelli

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· 5 Biochemistry· 1

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Research Focus:protein folding & dynamics· 5 Approach:deep learning· 3 Research Focus:drug response / drug discovery· 3 Assay:proteomics· 3 Organism:human· 2 Approach:statistical model· 2 Approach:biophysical modeling· 1 Research Focus:cell type annotation· 1

Frequent Co-Authors

D. E. Shaw· 2 shared J. Zhu· 2 shared X. Salvatella· 2 shared A. Banuelos· 1 shared A. C. Pan· 1 shared A. Escobedo· 1 shared A. Ibanez-de-Opakua· 1 shared A. Riera· 1 shared

Activity by Year

2020-2023 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 18 mutual co-author links

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2 shared papersBiophysics

D. E. Shaw

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Author profile →

6 papers

Recent·Most cited

Folding-upon-binding pathways of an intrinsically disordered protein from a deep Markov state model

T. Sisk, P. Robustelli

The paper uses deep learning to analyze molecular dynamics simulations of an intrinsically disordered protein, revealing two distinct folding-upon-binding pathways without canonical conformational selection or induced fit mechanisms.

bioRxiv · Jul 21, 2023Biophysics

Clustering conformational ensembles of intrinsically disordered proteins with t-distributed stochastic neighbor embedding

R. Appadurai, J. Krishna, M. Bonomi, P. Robustelli, A. Srivastava

This paper uses t-SNE to cluster conformations of intrinsically disordered proteins, revealing structurally similar groups and insights into ligand binding mechanisms.

bioRxiv · Nov 11, 2022 · PreprintBiophysics

Rational optimization of a transcription factor activation domain inhibitor

S. Basu, P. Martinez-Cristobal, M. Pesarrodona, M. Frigole-Vivas, E. Szulc, M. Lewis, A. Banuelos, C. Sanchez-Zarzalejo, S. Bielskute, J. Zhu, K. Pombo-Garcia, C. Garcia-Cabau, C. Batlle, B. Mateos, M. Biesaga, , X. Salvatella

This study optimizes a small molecule inhibitor targeting the aromatic-rich activation domain of the androgen receptor, showing improved affinity and antitumorigenic effects in prostate cancer models.

bioRxiv · Aug 18, 2022Biochemistry

Small Molecules Targeting the Disordered Transactivation Domain of the Androgen Receptor Induce the Formation of Collapsed Helical States

J. Zhu, X. Salvatella, P. Robustelli

This paper uses molecular dynamics simulations to study how small molecules bind to the disordered AR-NTD, revealing structural mechanisms that explain their potency and provide insights for drug design.

bioRxiv · Dec 23, 2021Biophysics

Molecular basis of small-molecule binding to α-synuclein

P. Robustelli, A. Ibanez-de-Opakua, C. Campbell-Bezat, F. Giordanetto, S. Becker, M. Zweckstetter, A. C. Pan, D. E. Shaw

The paper uses molecular dynamics simulations to study small-molecule binding to α-synuclein, revealing dynamic interactions that align with experimental data.

bioRxiv · Jan 22, 2021Biophysics

The mechanism of coupled folding-upon-binding of an intrinsically disordered protein

P. Robustelli, S. Piana, D. E. Shaw

The paper describes the atomic-level mechanism of folding-upon-binding for an intrinsically disordered protein using molecular dynamics simulations.

bioRxiv · Mar 23, 2020Biophysics