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 …

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 …

Promotion and inhibition of amyloid-β peptide aggregation: Molecular dynamics studies

SG Itoh, H Okumura - International Journal of Molecular Sciences, 2021 - mdpi.com
Aggregates of amyloid-β (Aβ) peptides are known to be related to Alzheimer's disease. Their
aggregation is enhanced at hydrophilic–hydrophobic interfaces, such as a cell membrane …

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 …

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 …

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 …

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: molecular dynamics study of Curcumin, Exifone, and Myricetin interaction with the segment of tau …

WM Berhanu, AE Masunov - Journal of Biomolecular Structure and …, 2015 - Taylor & Francis
Amyloid fibrils are highly ordered protein aggregates associated with many diseases
affecting millions of people worldwide. Polyphenols such as Curcumin, Exifone, and …

Dissecting the molecular mechanisms of the co-aggregation of Aβ40 and Aβ42 peptides: a REMD simulation study

X Li, Z Yang, Y Chen, S Zhang, G Wei… - The Journal of Physical …, 2023 - ACS Publications
The aggregation of amyloid-β protein (Aβ) into oligomers and amyloid fibrils is closely
related to Alzheimer's disease (AD). Aβ40 and Aβ42, as two most prominent isoforms of Aβ …

Action of Caffeine as an Amyloid Inhibitor in the Aggregation of Aβ16–22 Peptides

B Sharma, S Paul - The Journal of Physical Chemistry B, 2016 - ACS Publications
Alzheimer's disease (AD) is a neurodegenerative disease caused due to aggregation of Aβ
peptides in the brain tissues. Recently, several studies on AD transgenic mice have shown …