Simulation studies of amyloidogenic polypeptides and their aggregates
IM Ilie, A Caflisch - Chemical reviews, 2019 - ACS Publications
Amyloids, fibrillar assembly of (poly) peptide chains, are associated with neurodegenerative
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
Complete aggregation pathway of amyloid β (1-40) and (1-42) resolved on an atomically clean interface
To visualize amyloid β (Aβ) aggregates requires an uncontaminated and artifact-free
interface. This paper demonstrates the interface between graphene and pure water (verified …
interface. This paper demonstrates the interface between graphene and pure water (verified …
Molecular dynamics simulation studies on the aggregation of amyloid-β peptides and their disaggregation by ultrasonic wave and infrared laser irradiation
Alzheimer's disease is understood to be caused by amyloid fibrils and oligomers formed by
aggregated amyloid-β (Aβ) peptides. This review article presents molecular dynamics (MD) …
aggregated amyloid-β (Aβ) peptides. This review article presents molecular dynamics (MD) …
SEVI inhibits Aβ amyloid aggregation by capping the β-sheet elongation edges
Inhibiting the aggregation of amyloid peptides with endogenous peptides has broad interest
due to their intrinsically high biocompatibility and low immunogenicity. Here, we investigated …
due to their intrinsically high biocompatibility and low immunogenicity. Here, we investigated …
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 …
Aβ has two isoforms: Aβ40 and Aβ42. Although the difference between Aβ40 and Aβ42 is …
The double-layered structure of amyloid-β assemblage on GM1-containing membranes catalytically promotes fibrillization
Alzheimer's disease (AD) is associated with progressive accumulation of amyloid-β (Aβ)
cross-β fibrils in the brain. Aβ species tightly associated with GM1 ganglioside, a …
cross-β fibrils in the brain. Aβ species tightly associated with GM1 ganglioside, a …
Replica-permutation molecular dynamics simulations of an amyloid-β (16–22) peptide and polyphenols
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 …
Alzheimer's disease. Polyphenols are known to inhibit the aggregation of Aβ peptides. We …
Role of water molecules and helix structure stabilization in the laser-induced disruption of amyloid fibrils observed by nonequilibrium molecular dynamics simulations
Water plays a crucial role in the formation and destruction of biomolecular structures. The
mechanism for destroying biomolecular structures was thought to be an active breaking of …
mechanism for destroying biomolecular structures was thought to be an active breaking of …
Effects of a hydrophilic/hydrophobic interface on amyloid-β peptides studied by molecular dynamics simulations and NMR experiments
SG Itoh, M Yagi-Utsumi, K Kato… - The Journal of Physical …, 2018 - ACS Publications
Oligomer formation of amyloid-β peptides (Aβ) is accelerated at a hydrophilic/hydrophobic
interface. However, details of the acceleration mechanism have not been elucidated. To …
interface. However, details of the acceleration mechanism have not been elucidated. To …
Dynamic properties of SARS-CoV and SARS-CoV-2 RNA-dependent RNA polymerases studied by molecular dynamics simulations
One of the promising drug targets against COVID-19 is an RNA-dependent RNA polymerase
(RdRp) of SARS-CoV-2. The tertiary structures of the SARS-CoV-2 and SARS-CoV RdRps …
(RdRp) of SARS-CoV-2. The tertiary structures of the SARS-CoV-2 and SARS-CoV RdRps …