Publications by authors named "Paul Robustelli"

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Characterizing Structural and Kinetic Ensembles of Intrinsically Disordered Proteins Using Writhe.
Thomas R Sisk, Simon Olsson, Paul Robustelli

J Chem Theory Comput· December 2025

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How small molecules stabilize oligomers of a phase-separating disordered protein.
Jiaqi Zhu, Thomas R Sisk, Borja Mateos, Stasė Bielskutė-Garcia, Xavier Salvatella, Paul Robustelli

bioRxiv· November 2025

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Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution.
Kaushik Borthakur, Thomas R Sisk, Francesco P Panei, Massimiliano Bonomi, Paul Robustelli

Nat Commun· October 2025

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Monomer binding modes of small molecules that modulate the kinetics of hIAPP amyloid formation.
Michelle Garcia, Korey M Reid, Paul Robustelli

bioRxiv· September 2025

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Ensemble Docking for Intrinsically Disordered Proteins.
Anjali Dhar, Thomas R Sisk, Paul Robustelli

J Chem Inf Model· July 2025

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Covalent Adducts Formed by the Androgen Receptor Transactivation Domain and Small Molecule Drugs Remain Disordered.
Jiaqi Zhu, Paul Robustelli

J Chem Inf Model· June 2025

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Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v0.1].
Chapin E Cavender, David A Case, Julian C-H Chen, Lillian T Chong, Daniel A Keedy, Paul Robustelli

ArXiv· March 2025

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Ensemble docking for intrinsically disordered proteins.
Anjali Dhar, Thomas R Sisk, Paul Robustelli

bioRxiv· January 2025

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Covalent adducts formed by the androgen receptor transactivation domain and small molecule drugs remain disordered.
Jiaqi Zhu, Paul J Robustelli

bioRxiv· November 2024

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Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution.
Kaushik Borthakur, Thomas R Sisk, Francesco P Panei, Massimiliano Bonomi, Paul Robustelli

bioRxiv· November 2024

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Extending computational protein design to intrinsically disordered proteins.
Paul Robustelli

Sci Adv· August 2024

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Dissecting the biophysics and biology of intrinsically disordered proteins.
Priya R Banerjee, Alex S Holehouse, Richard Kriwacki, Paul Robustelli, Hao Jiang

Trends Biochem Sci· February 2024

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Folding-upon-binding pathways of an intrinsically disordered protein from a deep Markov state model.
Thomas R Sisk, Paul Robustelli

Proc Natl Acad Sci U S A· February 2024

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Rational optimization of a transcription factor activation domain inhibitor.
Shaon Basu, Paula Martínez-Cristóbal, Marta Frigolé-Vivas, Mireia Pesarrodona, Michael Lewis, Paul Robustelli

Nat Struct Mol Biol· December 2023

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Clustering Heterogeneous Conformational Ensembles of Intrinsically Disordered Proteins with t-Distributed Stochastic Neighbor Embedding.
Rajeswari Appadurai, Jaya Krishna Koneru, Massimiliano Bonomi, Paul Robustelli, Anand Srivastava

J Chem Theory Comput· July 2023

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Folding-upon-binding pathways of an intrinsically disordered protein from a deep Markov state model.
Thomas Sisk, Paul Robustelli

bioRxiv· July 2023

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Small molecules targeting the disordered transactivation domain of the androgen receptor induce the formation of collapsed helical states.
Jiaqi Zhu, Xavier Salvatella, Paul Robustelli

Nat Commun· October 2022

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Molecular Basis of Small-Molecule Binding to α-Synuclein.
Paul Robustelli, Alain Ibanez-de-Opakua, Cecily Campbell-Bezat, Fabrizio Giordanetto, Stefan Becker

J Am Chem Soc· February 2022

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Quantifying the Relationship between Conformational Dynamics and Enzymatic Activity in Ribonuclease HI Homologues.
James A Martin, Paul Robustelli, Arthur G Palmer

Biochemistry· September 2020

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Mechanism of Coupled Folding-upon-Binding of an Intrinsically Disordered Protein.
Paul Robustelli, Stefano Piana, David E Shaw

J Am Chem Soc· June 2020

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Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes.
Stefano Piana, Paul Robustelli, Dazhi Tan, Songela Chen, David E Shaw

J Chem Theory Comput· April 2020

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Developing a molecular dynamics force field for both folded and disordered protein states.
Paul Robustelli, Stefano Piana, David E Shaw

Proc Natl Acad Sci U S A· May 2018

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Water dispersion interactions strongly influence simulated structural properties of disordered protein states.
Stefano Piana, Alexander G Donchev, Paul Robustelli, David E Shaw

J Phys Chem B· April 2015

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Functional implications of large backbone amplitude motions of the glycoprotein 130-binding epitope of interleukin-6.
Romel Bobby, Paul Robustelli, Andrew V Kralicek, Mehdi Mobli, Glenn F King

FEBS J· May 2014

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Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4.
Paul Robustelli, Nikola Trbovic, Richard A Friesner, Arthur G Palmer

J Chem Theory Comput· November 2013

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