TY  - JOUR
AU  - Rossetti, Giulia
AU  - Magistrato, Alessandra
AU  - Pastore, Annalisa
AU  - Carloni, Paolo
TI  - Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations
JO  - Journal of chemical theory and computation
VL  - 6
IS  - 6
SN  - 1549-9626
CY  - Washington, DC
PB  - American Chemical Society (ACS)
M1  - FZJ-2015-03577
SP  - 1777 - 1782
PY  - 2010
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000278480000001
DO  - DOI:10.1021/ct900476e
UR  - https://juser.fz-juelich.de/record/201272
ER  -