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The Folding of Acetyl(Ala)(28)NH(2) and Acetyl(Ala)(40)NH(2) Extended Strand Peptides into Antiparallel β-Sheets. A Density Functional Theory Study of β-Sheets with β-Turns

We report ONIOM calculations using B3LYP/D95** and AM1 on β-sheet formation from acetyl(Ala)(N)NH(2) (N=28 or 40). The sheets contain from one to four β-turns for N=28 and up to six for N=40. We have obtained four types of geometrically optimized structures. All contain only β-turns. They differ fro...

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Autors principals: Ali-Torres, Jorge, Dannenberg, J. J.
Format: Artigo
Idioma:Inglês
Publicat: 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3529134/
https://ncbi.nlm.nih.gov/pubmed/23157432
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp3094947
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