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240316s2024 xx |||||o 00| ||eng c |
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|a 10.1002/adma.202311103
|2 doi
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|a pubmed24n1439.xml
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|a eng
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|a Williams-Noonan, Billy J
|e verfasserin
|4 aut
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|a Atomic Scale Structure of Self-Assembled Lipidated Peptide Nanomaterials
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 13.06.2024
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|a Date Revised 13.06.2024
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2024 The Authors. Advanced Materials published by Wiley‐VCH GmbH.
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|a β-Peptides have great potential as novel biomaterials and therapeutic agents, due to their unique ability to self-assemble into low dimensional nanostructures, and their resistance to enzymatic degradation in vivo. However, the self-assembly mechanisms of β-peptides, which possess increased flexibility due to the extra backbone methylene groups present within the constituent β-amino acids, are not well understood due to inherent difficulties of observing their bottom-up growth pathway experimentally. A computational approach is presented for the bottom-up modelling of the self-assembled lipidated β3-peptides, from monomers, to oligomers, to supramolecular low-dimensional nanostructures, in all-atom detail. The approach is applied to elucidate the self-assembly mechanisms of recently discovered, distinct structural morphologies of low dimensional nanomaterials, assembled from lipidated β3-peptide monomers. The resultant structures of the nanobelts and the twisted fibrils are stable throughout subsequent unrestrained all-atom molecular dynamics simulations, and these assemblies display good agreement with the structural features obtained from X-ray fiber diffraction and atomic force microscopy data. This is the first reported, fully-atomistic model of a lipidated β3-peptide-based nanomaterial, and the computational approach developed here, in combination with experimental fiber diffraction analysis and atomic force microscopy, will be useful in elucidating the atomic scale structure of self-assembled peptide-based and other supramolecular nanomaterials
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|a Journal Article
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|a beta peptides
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|a molecular dynamics
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|a self‐assembly
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|a Peptides
|2 NLM
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|a Lipids
|2 NLM
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|a Kulkarni, Ketav
|e verfasserin
|4 aut
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1 |
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|a Todorova, Nevena
|e verfasserin
|4 aut
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|a Franceschi, Matteo
|e verfasserin
|4 aut
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|a Wilde, Christopher
|e verfasserin
|4 aut
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|a Borgo, Mark P Del
|e verfasserin
|4 aut
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|a Serpell, Louise C
|e verfasserin
|4 aut
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|a Aguilar, Marie-Isabel
|e verfasserin
|4 aut
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|a Yarovsky, Irene
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Advanced materials (Deerfield Beach, Fla.)
|d 1998
|g 36(2024), 24 vom: 01. Juni, Seite e2311103
|w (DE-627)NLM098206397
|x 1521-4095
|7 nnns
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|g volume:36
|g year:2024
|g number:24
|g day:01
|g month:06
|g pages:e2311103
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|u http://dx.doi.org/10.1002/adma.202311103
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