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The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods

We present density functional theory calculations designed to evaluate the importance of π-stacking interactions to the stability of in-register Phe residues within parallel β-sheets, such as amyloids. We have used a model of a parallel H-bonded tetramer of acetylPheNH(2) as a model and both functio...

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Bibliografiske detaljer
Main Authors: Pohl, Gabor, Plumley, Joshua A., Dannenberg, J. J.
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2013
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3710285/
https://ncbi.nlm.nih.gov/pubmed/23822281
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4811712
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