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September 10, 2025Journal of Chemical Information and Modeling

Conformational Ensemble Dynamics of Intrinsically Disordered Full-Length α- and β-Synuclein Monomers

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Authors

ZLZhongyue LvHXHuan XuYZYing Zhang

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Overview

Molecular dynamics simulations reveal different structural properties of alpha-synuclein and beta-synuclein, suggesting distinct implications for amyloid formation.

Key Points

  • Alpha-synuclein predominantly forms beta-sheet structures, while beta-synuclein favors helical configurations, influencing their aggregation behaviors.
  • Independent molecular dynamics simulations indicate both proteins are intrinsically disordered, with transient helices and beta-sheets observed in αS and βS.
  • Analysis of the free-energy landscape reveals a trade-off between enthalpy and entropy, affecting the stability of structured and disordered states.
  • Dynamic interactions in the C-terminal regions suggest an important role in limiting beta-sheet growth in both alpha-synuclein and beta-synuclein.

Cite This Study

Lv et al. (2025) studied this question.

synapsesocial.com/papers/68c1d03e54b1d3bfb60f7290https://doi.org/10.1021/acs.jcim.5c01602
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Also Consider

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