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Related Experiment Video

Updated: Sep 13, 2025

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A Coarse-Grained MD Model for Disorder-To-Order Transitions in PolyQ Aggregation.

Maurice Dekker1, Mark L van der Klok1, Erik Van der Giessen1

  • 1Zernike Institute for Advanced Materials, University of Groningen, Groningen 9747 AG, The Netherlands.

Journal of Chemical Theory and Computation
|August 1, 2025
PubMed
Summary
This summary is machine-generated.

Polyglutamine (polyQ) aggregation in neurodegenerative diseases was modeled using molecular dynamics. Longer polyQ chains showed faster aggregation, revealing key mechanisms like beta-sheet elongation.

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Area of Science:

  • Biophysics
  • Neuroscience
  • Computational Biology

Background:

  • Polyglutamine (polyQ) aggregation is implicated in neurodegenerative diseases like Huntington's disease.
  • Understanding polyQ aggregation mechanisms is crucial for therapeutic development.

Purpose of the Study:

  • To develop and validate a coarse-grained molecular dynamics model for polyQ aggregation.
  • To explore diverse aggregation pathways and the impact of sequence length.

Main Methods:

  • Coarse-grained molecular dynamics simulations calibrated with atomistic data and experiments.
  • Systematic variation of interaction parameters to explore aggregation pathways.
  • Seeded aggregation simulations to analyze growth mechanisms.

Main Results:

  • Observed aggregation pathways ranging from nucleated growth to liquid-to-solid phase transitions.
  • Amyloid growth primarily occurred via beta-sheet elongation, with steric zippering also noted.
  • Longer polyQ sequences (Q48) aggregated significantly faster than shorter ones (Q23).

Conclusions:

  • The developed model offers a versatile framework for studying polyQ aggregation.
  • Chain length is a critical factor influencing polyQ aggregation kinetics.
  • The model provides insights into broader aggregation mechanisms and sequence variations.