Replica exchange simulations of Alzheimer Aß (10-35) peptide
|Research Area||Amyloid research|
|Principal Investigator(s)||Dr. Volker Knecht|
Replica exchange dynamics simulations shall be used to study the conformational distribution of the fragment Aß(10-35) of the Alzheimer Aß peptide in monomeric, dimeric, and trimeric form in explicit water to get insights to the structure of early intermediates during the formation of amyloid fibrils. The simulations shall be performed to test if it is possible to (i) predict the relative populations of the conformations of monomers of a fibrillogenic peptide of length ~25 residues without previous knowledge from experiment, and to (ii) estimate the relative populations of the conformations of small oligomers (dimers, trimers) of these fibrillogenic peptides. This project will open the perspective to study large fibrillogenic peptides using an atomic detailed description of the peptide and the solvent environment in a reliable manner and therefore is an essential step toward the development of therapeutic agents against amyloid diseases.