ArticleBiophysical journal2009
Probing energetics of Abeta fibril elongation by molecular dynamics simulations.
Article in Biophysical journal, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 50 citations in OpenAlex.
- Molecular Dynamics Simulation Studies on the Aggregation of Amyloid-β Peptides and Their Disaggregation by Ultrasonic Wave and Infrared Laser Irradiation.Molecules (Basel, Switzerland) · 2022Review
- Molecular dynamics simulations of amyloid-β peptides in heterogeneous environments.Biophysics and physicobiology · 2022Article
- Promotion and Inhibition of Amyloid-β Peptide Aggregation: Molecular Dynamics Studies.International journal of molecular sciences · 2021Review
- Fibril elongation by Aβ(17-42): kinetic network analysis of hybrid-resolution molecular dynamics simulations.Journal of the American Chemical Society · 2014Article
- In silico cross seeding of Aβ and amylin fibril-like oligomers.ACS chemical neuroscience · 2013Article
- Polymorph-specific kinetics and thermodynamics of β-amyloid fibril growth.Journal of the American Chemical Society · 2013Article
- Binding to the lipid monolayer induces conformational transition in Aβ monomer.Journal of molecular modeling · 2013Article
- Conformational stability of fibrillar amyloid-beta oligomers via protofilament pair formation - a systematic computational study.PloS one · 2013Article
- Side-chain hydrophobicity and the stability of Aβ₁₆₋₂₂ aggregates.Protein science : a publication of the Protein Society · 2012Article
- Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models.Journal of molecular modeling · 2012Article
- Structure and dynamics of amyloid-β segmental polymorphisms.PloS one · 2012Article
- Does amino acid sequence determine the properties of Aβ dimer?The Journal of chemical physics · 2011Article
- Naproxen interferes with the assembly of Aβ oligomers implicated in Alzheimer's disease.Biophysical journal · 2011Article
- Nonsteroidal anti-inflammatory drug naproxen destabilizes Aβ amyloid fibrils: a molecular dynamics investigation.The journal of physical chemistry. B · 2010Article
- Article
- Mapping conformational ensembles of aβ oligomers in molecular dynamics simulations.Biophysical journal · 2010Article
- Structural determination of Abeta25-35 micelles by molecular dynamics simulations.Biophysical journal · 2010Article
- Globular state in the oligomers formed by Abeta peptides.The Journal of chemical physics · 2010Article
- Molecular dynamics simulations of anti-aggregation effect of ibuprofen.Biophysical journal · 2010Article
- Computational backbone mutagenesis of Abeta peptides: probing the role of backbone hydrogen bonds in aggregation.The journal of physical chemistry. B · 2010Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Using replica exchange molecular dynamics simulations and an all-atom implicit solvent model, we probed the energetics of Abeta(10-40) fibril growth. The analysis of the interactions between incoming Abeta peptides and the fibril led us to two conclusions. First, considerable variations in fibril binding propensities are observed along the Abeta sequence. The peptides in the fibril and those binding to its edge interact primarily through their N-termini. Therefore, the mutations affecting the Abeta positions 10-23 are expected to have the largest impact on fibril elongation compared with those occurring in the C-terminus and turn. Second, we performed weak perturbations of the binding free energy landscape by scanning partial deletions of side-chain interactions at various Abeta sequence positions. The results imply that strong side-chain interactions--in particular, hydrophobic contacts--impede fibril growth by favoring disordered docking of incoming peptides. Therefore, fibril elongation may be promoted by moderate reduction of Abeta hydrophobicity. The comparison with available experimental data is presented.
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