Demixing transition of the aqueous solution of amyloidogenic peptides: a REMD simulation study.
The aggregation of amyloidogenic peptides in liquid water is studied at various temperatures by replica exchange molecular dynamics (REMD) simulations. The formation of a peptide aggregate upon decreasing the temperature reveals features typical for a first-order demixing phase transition, which is smeared out due to the finite size of the simulation box. Various properties of the ensemble of peptides were used to describe the temperature-induced demixing phase transition, which was found to occur at about 375 K. The hydrational and volumetric properties of the peptides and their aggregates are analyzed.
Singh
Gurpreet
G
Physical Chemistry, TU Dortmund University, Otto-Hahn-Str. 6, Dortmund, D-44227, Germany.
Brovchenko
Ivan
I
Oleinikova
Alla
A
Winter
Roland
R
D000682:Amyloid / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry*; D044367:Phase Transition; D012996:Solutions; D013696:Temperature; D014867:Water / Q000737:chemistry
D000682:Amyloid; D010455:Peptides; D012996:Solutions; D014867:Water