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 …

Amyloid‐β peptide (Aβ) varies in size from 39 to 43 amino acids and arises from sequential
β‐and γ‐secretase processing of the amyloid precursor protein. Whereas the non …

Modern biological sciences are becoming more and more multidisciplinary. At the same
time, theoretical and computational approaches gain in reliability and their field of …

The aggregation of amyloid-β protein (1–42) is studied at experimental concentrations using
all-atom molecular dynamics simulations. We observe a fast aggregation into oligomers …

Knowledge of the detailed mechanism by which proteins such as human αB-crystallin and
human lysozyme inhibit amyloid beta (Aβ) peptide aggregation is crucial for designing …

The mechanisms of interfacial folding and membrane insertion of the Alzheimer's amyloid‐β
fragment Aβ (25–35) and its less toxic mutant, N27A‐Aβ (25–35) and more toxic mutant …

A hexapeptide with amino acid sequence NNQNTF from the elk prion protein forms amyloid
fibrils. Here we use molecular dynamic simulations of the oligomers and their single point …

Implicit solvent models for biomolecular simulations have been developed to use in place of
more expensive explicit models; however, these models make many assumptions and …

Dialysis‐related amyloidosis (DRA) is a severe condition characterized by the accumulation
of amyloidogenic β2‐microglobulin (β2m) protein around skeletal joints and bones. The …

Nuclear magnetic resonance spectroscopy (NMR) and molecular dynamics (MD)
simulations are powerful techniques for the structural characterization of macromolecules …