Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation.
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Summary
The present study performs molecular dynamics simulations using a hybrid-resolution model, Proteins with Atomic details in Coarse-grained Environment (PACE), to characterize in atomic detail structural ensembles of wild type and mutant monomeric α-synuclein in aqueous solution and concludes that the formation of a β-hairpin in region 38-53 is a key event during α- synuclein aggregation.
- Type
- article
- Published
- 2015-12-28
- Cited by
- 86
- References
- 145
- Access
- Open access
- OpenAlex
- https://openalex.org/W26723627
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:50509
Keywords
Trawling, Margin (machine learning), Fishery, Oceanography, Geology
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- The Cholesterol-Lowering Effect of Alisol Acetates Based on HMG-CoA Reductase and Its Molecular Mechanism
- Effects of different force fields on the structural character of α synuclein β-hairpin peptide (35–56) in aqueous environment
- Relation between Protein Intrinsic Normal Mode Weights and Pre-Existing Conformer Populations.
- Amyloidogenicity at a Distance: How Distal Protein Regions Modulate Aggregation in Disease.
- X-ray Crystallographic Structure of a Compact Dodecamer from a Peptide Derived from Aβ16–36
- (−)-Epigallocatechin-3-gallate (EGCG) inhibits fibrillation, disaggregates amyloid fibrils of α-synuclein, and protects PC12 cells against α-synuclein-induced toxicity
- Molecular Dynamics Study to Investigate the Dimeric Structure of the Full-Length α-Synuclein in Aqueous Solution
- Molecular dynamics simulations and novel drug discovery
- Multiple system atrophy: genetic risks and alpha-synuclein mutations
- Endogenous Murine Amyloid-β Peptide Assembles into Aggregates in the Aged C57BL/6J Mouse Suggesting These Animals as a Model to Study Pathogenesis of Amyloid-β Plaque Formation
- Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment
- Autonomic dysfunction in genetic forms of synucleinopathies
- Structural discordance in HIV-1 Vpu from brain isolate alarms amyloid fibril forming behavior- a computational perspective.
- Studies on the lipid-regulating mechanism of alisol-based compounds on lipoprotein lipase.
- Computational insights into the role of α-strand/sheet in aggregation of α-synuclein
- Exploring and controlling the supramolecular assembly of amyloid-forming peptides and proteins with chemical model systems
- A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein
- Simulation Studies of Amyloidogenic Polypeptides and Their Aggregates.
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