TY  - JOUR
AU  - Strodel, Birgit
AU  - Fitzpatrick, Anthony W.
AU  - Vendruscolo, Michele
AU  - Dobson, Christopher M.
AU  - Wales, David J.
TI  - Characterizing the First Steps of Amyloid Formation for the ccβ Peptide
JO  - The journal of physical chemistry  / B
VL  - 112
IS  - 32
SN  - 1520-5207
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2013-02980
SP  - 9998 - 10004
PY  - 2008
AB  - We employ constant-temperature and replica exchange molecular dynamics to survey the free energy landscape of the ccbeta peptide using a united-atom potential and an implicit solvent representation. Starting from the experimental coiled-coil structure we observe alpha to beta conversion on increasing the temperature, in agreement with experiment. Various beta-sheet trimers are identified as free energy minima, including one that closely resembles the amyloid beta-sheet model previously proposed from experimental data. We characterize two alternative pathways leading to beta-sheets. The first proceeds via direct alpha to beta conversion without dissociation of the trimer, and the second can be classified as a dissociation/reassociation pathway.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000258290000053
DO  - DOI:10.1021/jp801222x
UR  - https://juser.fz-juelich.de/record/134965
ER  -