Physics (Internal)

“Ab Initio Discrete Molecular Dynamics Approach to Studies of Alzheimer’s Amyloid β-Protein Folding and Assembly”

This event is part of the Biophysics/Condensed Matter Seminar Series.

Abstract: Misfolding and self-assembly of proteins into nanoaggregates of different sizes and morphologies is a common theme unifying a number of human pathologies termed protein misfolding diseases. Discrete molecular dynamics (DMD) approach combined with a coarse-grained protein model has been recently developed to study such biologically relevant processes. Using this efficient computational approach, I will introduce a study of early events of amyloid -protein (Aβ) assembly, which are believed to be critical to the onset of Alzheimer’s disease. Substantial evidence supports the notion that small soluble Aβ assemblies are toxic to cells. Recent experimental studies demonstrated that Aβ-derived peptide fragments, when added to Aβ in cell cultures, inhibit Aβ toxicity. I will describe a recent application of the DMD approach to examine the effect of the peptide inhibitors on Aβ assembly, and the resulting structural insights relevant to understanding of Aβ toxicity.