We investigated the effects of 17 widely used atomistic molecular mechanics force fields
(MMFFs) on the structures and kinetics of amyloid peptide assembly. To this end, we …

Molecular dynamics (MD) simulations play a vital role in revealing the mechanism of
amyloid aggregation that is crucial to the therapeutic agent development for Alzheimer's …

The aim of this work is to investigate the effects of molecular mechanics force fields on
amyloid peptide assembly. To this end, we performed extensive replica exchange molecular …

Molecular dynamics simulations play an essential role in understanding biomolecular
processes such as protein aggregation at temporal and spatial resolutions which are not …

Macromolecular function arises from structure, and many diseases are associated with
misfolding of proteins. Molecular simulation methods can augment experimental techniques …

In this simulation study, we present a comparison of the secondary structure of the two major
alloforms of the Alzheimer's peptide (Aβ1–40 and Aβ1–42) on the basis of molecular …

Despite years of intensive research, little is known about oligomeric structures present
during Alzheimer's disease (AD). Excess of amyloid beta (Aβ) peptides and their …

The dimer of the amyloid-β peptide Aβ of 42 residues is the smallest toxic species in
Alzheimer's disease, but its equilibrium structures are unknown. Here we determined the …

Abstract The 16–22 amino-acid fragment of the β-amyloid peptide associated with the
Alzheimer's disease, Aβ, is capable of forming amyloid fibrils. Here we study the aggregation …

The progress toward understanding the molecular basis of Alzheimers's disease is strongly
connected to elucidating the early aggregation events of the amyloid-β (Aβ) peptide …