期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 2, 页码 1099-1110出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b01106
关键词
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资金
- National Science Foundation [MCB160005]
- National Institutes of Health [GM120578]
We propose a variant of the recently found Sshaped A beta(1-42)-motif that is characterized by out-of-register C-terminal beta-strands. We show that chains with this structure can form not only fibrils that are compatible with the NMR signals but also barrel-shaped oligomers that resemble the ones formed by the much smaller cylindrin peptides. By running long all-atom molecular dynamics simulations at physiological temperatures with an explicit solvent, we study the stability of these constructs and show that they are plausible models for neurotoxic oligomers. After analyzing the transitions between different assemblies, we suggest a mechanism for amyloid formation in Alzheimer's disease.
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