Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations
Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations
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...
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Personal Name(s): | Rossetti, Giulia |
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Magistrato, Alessandra (Corresponding Author) / Pastore, Annalisa / Carloni, Paolo | |
Contributing Institute: |
Computational Biomedicine; IAS-5 GRS; GRS |
Published in: | Journal of chemical theory and computation, 6 (2010) 6, S. 1777 - 1782 |
Imprint: |
Washington, DC
American Chemical Society (ACS)
2010
|
DOI: |
10.1021/ct900476e |
Document Type: |
Journal Article |
Research Program: |
ohne Topic |
Publikationsportal JuSER |
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. |