Journal Article

FZJ-2015-03577

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations

Rossetti, G.FZJ* ; Magistrato, A. (Corresponding Author) ; Pastore, A. ; Carloni, P.FZJ*

2010
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: doi:10.1021/ct900476e

Abstract: Polyglutamine β-sheet aggregates are associated with the derangement of Huntington’s disease. The effect of cooperativity of the H-bond network formed by both backbone and side chain groups is expected to be important for the structure and energetics of the aggregates. So far, no direct description and/or quantification of the effect is yet available. By performing DFT and hybrid DFT/MM simulations of polyglutamine β-sheet structures in vacuo and in aqueous solution, we observe that the cooperativity of glutamine side chains affects both the directions perpendicular and parallel to the backbone. This behavior is not usually observed in β sheets and may provide significant extra-stabilization together with explaining some of the unique properties of polyglutamine aggregation.

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Contributing Institute(s):

1. GRS (GRS)
2. Computational Biomedicine (IAS-5)

Research Program(s):

1. 899 - ohne Topic (POF2-899) (POF2-899)

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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