ArticleBiophysical journal2009
What determines the structure and stability of KFFE monomers, dimers, and protofibrils?
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.
- Functional abiotic metabolite assembly hypothesis for the early events in the origin of life.Nature communications · 2026Review
- Hydrophobic and Electrostatic Sequence Patterning Directs Hierarchical Assembly of Phenylalanine-Rich Oligopeptides.The journal of physical chemistry letters · 2025Article
- Hydrophobicity in Intrinsically Disordered Protein Force Fields: Implications for Conformational Ensembles and Protein-Protein Interactions.The journal of physical chemistry. B · 2025Article
- Production of Distinct Fibrillar, Oligomeric, and Other Aggregation States from Network Models of Multibody Interaction.Journal of chemical theory and computation · 2024Article
- Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins.The journal of physical chemistry. B · 2022Article
- Distribution and Structure Analysis of Fibril-Forming Peptides Focusing on Concentration Dependency.ACS omega · 2022Article
- Self-Assembly-Mediated Release of Peptide Nanoparticles through Jets Across Microdroplet Interfaces.ACS applied materials & interfaces · 2018Article
- Reductionist Approach in Peptide-Based Nanotechnology.Annual review of biochemistry · 2018Review
- Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments.Chemical Society reviews · 2018Review
- Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles.ACS nano · 2017Article
- An Italian cohort study identifies four new pathologic mutations in the ARSA gene.Journal of molecular neuroscience : MN · 2013Article
- Molecular interactions of Alzheimer's biomarker FDDNP with Aβ peptide.Biophysical journal · 2012Article
- Conformational flexibility determines selectivity and antibacterial, antiplasmodial, and anticancer potency of cationic α-helical peptides.The Journal of biological chemistry · 2012Article
- Role of water in protein aggregation and amyloid polymorphism.Accounts of chemical research · 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
- Modeling the self-assembly of the cellulosome enzyme complex.The Journal of biological chemistry · 2011Article
- Nonsteroidal anti-inflammatory drug naproxen destabilizes Aβ amyloid fibrils: a molecular dynamics investigation.The journal of physical chemistry. B · 2010Article
- Factors governing fibrillogenesis of polypeptide chains revealed by lattice models.Physical review letters · 2010Article
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2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The self-assembly of the KFFE peptide was studied using replica exchange molecular dynamics simulations with a fully atomic description of the peptide and explicit solvent. The relative roles of the aromatic residues and oppositely charged end groups in stabilizing the earliest oligomers and the end-products of aggregation were investigated. beta and non-beta-peptide conformations compete in the monomeric state as a result of a balancing between the high beta-sheet propensity of the phenylalanine residues and charge-charge interactions that favor non-beta-conformations. Dimers are present in beta- and non-beta-sheet conformations and are stabilized primarily by direct and water-mediated charge-charge interactions between oppositely charged side chains and between oppositely charged termini, with forces between aromatic residues playing a minor role. Dimerization to a beta-sheet, fibril-competent state, is seen to be a cooperative process, with the association process inducing beta-structure in otherwise non-beta-monomers. We propose a model for the KFFE fibril, with mixed interface and antiparallel sheet and strand arrangements, which is consistent with experimental electron microscopy measurements. Both aromatic and charge-charge interactions contribute to the fibril stability, although the dominant contribution arises from electrostatic interactions.
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