Publications by authors named "Scott Shell"

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A systematic methodology to develop bottom-up coarse-grained models for sequence-specific polypeptoids.
Daniela M Rivera Mirabal, Sally Jiao, Shawn D Mengel, Rachel A Segalman, M Scott Shell

J Chem Phys· December 2025

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Evolution of the Tri-PDZ Domain in PSD95 (DLG-4 Gene).
Riya Nilkant, Lisa Y Mesrop, Samuel Lobo, Onur Sakarya, Joan E Shea, Scott Shell

Mol Biol Evol· November 2025

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Tribute to Athanassios Z. Panagiotopoulos.
Pablo G Debenedetti, Jeffrey R Errington, Andrew L Ferguson, M Scott Shell, Antonia Statt

J Phys Chem B· October 2025

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Hydrophobicity in Intrinsically Disordered Protein Force Fields: Implications for Conformational Ensembles and Protein-Protein Interactions.
Samuel Lobo, Saeed Najafi, M Scott Shell, Joan-Emma Shea

J Phys Chem B· July 2025

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Molecularly informed field-theoretic models of confined fluids.
Charles Li, Kris T Delaney, M Scott Shell, Glenn H Fredrickson

J Chem Phys· July 2025

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Structure-specific Mini-Prion Model for Alzheimer's Disease Tau Fibrils.
Vishnu Vijayan, Gregory E Merz, Karen Tsay, Andrew P Longhini, Samuel Lobo, M Scott Shell

bioRxiv· June 2025

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Water-directed pinning is key to tau prion formation.
Michael P Vigers, Samuel Lobo, Saeed Najafi, Austin Dubose, Karen Tsay, M Scott Shell

Proc Natl Acad Sci U S A· May 2025

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Characterizing the Sequence Landscape of Peptide Fibrillization with a Bottom-Up Coarse-Grained Model.
Evan Pretti, M Scott Shell

J Phys Chem B· April 2025

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Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale.
Saeed Najafi, Samuel Lobo, M Scott Shell, Joan-Emma Shea

J Phys Chem B· February 2025

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Accelerated Prediction of Phase Behavior for Block Copolymer Libraries Using a Molecularly Informed Field Theory.
Charles Li, Elizabeth A Murphy, Stephen J Skala, Kris T Delaney, Craig J Hawker, M Scott Shell

J Am Chem Soc· October 2024

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A colloidal model for the equilibrium assembly and liquid-liquid phase separation of the reflectin A1 protein.
Tse-Chiang Huang, Robert Levenson, Youli Li, Phillip Kohl, Daniel E Morse, M Scott Shell

Biophys J· September 2024

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Multiscale Computational Study of Cellulose Acetate-Water Miscibility: Insights from Molecularly Informed Field-Theoretic Modeling.
My V T Nguyen, Nicholas Sherck, Stephan Köhler, Eduard Schreiner, Rohini Gupta, M Scott Shell

Biomacromolecules· September 2024

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Computation of Overhauser dynamic nuclear polarization processes reveals fundamental correlation between water dynamics, structure, and solvent restructuring entropy.
Dennis C Robinson Brown, Thomas R Webber, Thomas M Casey, John Franck, M Scott Shell

Phys Chem Chem Phys· May 2024

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Crystallization-Induced Flower-like Superstructures via Peptoid Helix Assembly.
Kai-Chieh Yang, Daniela M Rivera Mirabal, Ronnie V Garcia, Niko W Vlahakis, Phong H Nguyen, M Scott Shell

ACS Macro Lett· April 2024

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Precision proteoform design for 4R tau isoform selective templated aggregation.
Andrew P Longhini, Austin DuBose, Samuel Lobo, Vishnu Vijayan, Yeran Bai, Scott Shell

Proc Natl Acad Sci U S A· April 2024

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Bridging the Gap in Cryopreservation Mechanism: Unraveling the Interplay between Structure, Dynamics, and Thermodynamics in Cryoprotectant Aqueous Solutions.
Debasish Das Mahanta, Dennis Robinson Brown, Thomas Webber, Simone Pezzotti, Gerhard Schwaab, M Scott Shell

J Phys Chem B· April 2024

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Inverse design of pore wall chemistry and topology through active learning of surface group interactions.
Sally Jiao, M Scott Shell

J Chem Phys· March 2024

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Surveying the energy landscape of coarse-grained mappings.
Katherine M Kidder, M Scott Shell, W G Noid

J Chem Phys· February 2024

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Nanoscale water-polymer interactions tune macroscopic diffusivity of water in aqueous poly(ethylene oxide) solutions.
Joshua D Moon, Thomas R Webber, Dennis Robinson Brown, Peter M Richardson, Thomas M Casey, M Scott Shell

Chem Sci· February 2024

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Relationships between Water's Structure and Solute Affinity at Polypeptoid Brush Surfaces.
Sally Jiao, Dennis C Robinson Brown, M Scott Shell

Langmuir· January 2024

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Molecularly informed field theory for estimating critical micelle concentrations of intrinsically disordered protein surfactants.
My V T Nguyen, Kate Dolph, Kris T Delaney, Kevin Shen, Nicholas Sherck, M Scott Shell

J Chem Phys· December 2023

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Precision Proteoform Design for 4R Tau Isoform Selective Templated Aggregation.
Andrew P Longhini, Austin DuBose, Samuel Lobo, Vishnu Vijayan, Yeran Bai, Scott Shell

bioRxiv· November 2023

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Mapping the configurational landscape and aggregation phase behavior of the tau protein fragment PHF6.
Evan Pretti, M Scott Shell

Proc Natl Acad Sci U S A· November 2023

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Tau P301L mutation promotes core 4R tauopathy fibril fold through near-surface water structuring and conformational rearrangement.
Michael P Vigers, Samuel Lobo, Saeed Najafi, Austin Dubose, Karen Tsay, M Scott Shell

bioRxiv· November 2023

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A molecularly informed field-theoretic study of the complexation of polycation PDADMA with mixed micelles of sodium dodecyl sulfate and ethoxylated surfactants.
My Nguyen, Kevin Shen, Nicholas Sherck, Stephan Köhler, Rohini Gupta, M Scott Shell

Eur Phys J E Soft Matter· September 2023

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