Amyloid-β (29− 42) dimer formations studied by a multicanonical− multioverlap molecular dynamics simulation

SG Itoh, Y Okamoto - The Journal of Physical Chemistry B, 2008 - ACS Publications
Amyloid-β peptides are known to form amyloid fibrils and are considered to play an
important role in Alzheimer's disease. Amyloid-β (29− 42) is a fragment of the amyloid-β …

Dimerization process of amyloid-β (29–42) studied by the Hamiltonian replica-permutation molecular dynamics simulations

SG Itoh, H Okumura - The Journal of Physical Chemistry B, 2014 - ACS Publications
The amyloid-β peptides form amyloid fibrils which are associated with Alzheimer's disease.
Amyloid-β (29–42) is its C-terminal fragment and a critical determinant of the amyloid …

Oligomer formation of amyloid-β (29–42) from its monomers using the Hamiltonian replica-permutation molecular dynamics simulation

SG Itoh, H Okumura - The Journal of Physical Chemistry B, 2016 - ACS Publications
Oligomers of amyloid-β peptides (Aβ) are formed during the early stage of the
amyloidogenesis process and exhibit neurotoxicity. The oligomer formation process of Aβ …

Replica-permutation molecular dynamics simulations of an amyloid-β (16–22) peptide and polyphenols

LLN Ngoc, SG Itoh, P Sompornpisut… - Chemical Physics Letters, 2020 - Elsevier
Aggregates of amyloid-β (Aβ) peptides, such as oligomers and amyloid fibrils, are related to
Alzheimer's disease. Polyphenols are known to inhibit the aggregation of Aβ peptides. We …

Computational Study on the Structural Diversity of Amyloid Beta Peptide (Aβ10-35) Oligomers

S Jang, S Shin - The Journal of Physical Chemistry B, 2008 - ACS Publications
We studied the oligomerization of Alzheimer amyloid beta peptide (Aβ) using a replica
exchange molecular dynamics (REMD) simulation. The simulation was performed with Aβ10 …

Construction of the free energy landscape of peptide aggregation from molecular dynamics simulations

L Riccardi, PH Nguyen, G Stock - Journal of Chemical Theory and …, 2012 - ACS Publications
To describe the structure and dynamics of oligomers during peptide aggregation, a method
is proposed that considers both the intramolecular and intermolecular structures of the …

Key residue for aggregation of amyloid-β peptides

SG Itoh, M Yagi-Utsumi, K Kato… - ACS Chemical …, 2022 - ACS Publications
It is known that oligomers of amyloid-β (Aβ) peptide are associated with Alzheimer's disease.
Aβ has two isoforms: Aβ40 and Aβ42. Although the difference between Aβ40 and Aβ42 is …

Molecular Mechanism and Kinetics of Amyloid-β42 Aggregate Formation: A Simulation Study

VH Man, X He, B Ji, S Liu, XQ Xie… - ACS chemical …, 2019 - ACS Publications
As an important neuropathological hallmark of Alzheimer's disease (AD), the oligomerization
of amyloid-β (Aβ) peptides has been intensively investigated in both theoretical and …

[HTML][HTML] Probing oligomerization of amyloid beta peptide in silico

L Dorosh, M Stepanova - Molecular BioSystems, 2017 - pubs.rsc.org
Aggregation of amyloid β (Aβ) peptide is implicated in fatal Alzheimer's disease, for which no
cure is available. Understanding the mechanisms responsible for this aggregation is …

Computer Simulation Studies of Aβ37–42 Aggregation Thermodynamics and Kinetics in Water and Salt Solution

YI Yang, YQ Gao - The Journal of Physical Chemistry B, 2015 - ACS Publications
In vivo self-assembly of proteins into aggregates known as amyloids is related to many
diseases. Although a large number of studies have been performed on the formation of …