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) …
Perspective for Molecular Dynamics Simulation Studies of Amyloid-β Aggregates
H Okumura - The Journal of Physical Chemistry B, 2023 - ACS Publications
The cause of Alzheimer's disease is related to aggregates such as oligomers and amyloid
fibrils consisting of amyloid-β (Aβ) peptides. Molecular dynamics (MD) simulation studies …
fibrils consisting of amyloid-β (Aβ) peptides. Molecular dynamics (MD) simulation studies …
Mapping mechanostable pulling geometries of a therapeutic anticalin/CTLA-4 protein complex
We used single-molecule AFM force spectroscopy (AFM-SMFS) in combination with click
chemistry to mechanically dissociate anticalin, a non-antibody protein binding scaffold, from …
chemistry to mechanically dissociate anticalin, a non-antibody protein binding scaffold, from …
Nanomechanical footprint of SARS-CoV-2 variants in complex with a potent nanobody by molecular simulations
LF Cofas-Vargas, GE Olivos-Ramirez, M Chwastyk… - Nanoscale, 2024 - pubs.rsc.org
Rational design of novel antibody therapeutics against viral infections such as coronavirus
relies on surface complementarity and high affinity for their effectiveness. Here, we explore …
relies on surface complementarity and high affinity for their effectiveness. Here, we explore …
An overview of several inhibitors for Alzheimer's disease: characterization and failure
Amyloid beta (Aβ) oligomers are the most neurotoxic aggregates causing neuronal death
and cognitive damage. A detailed elucidation of the aggregation pathways from oligomers to …
and cognitive damage. A detailed elucidation of the aggregation pathways from oligomers to …
A brief history of amyloid aggregation simulations
Amyloid proteins are characterized by their tendency to aggregate into amyloid fibrils, which
are often associated with devastating diseases. Aggregation pathways typically involve …
are often associated with devastating diseases. Aggregation pathways typically involve …
The G\= oMartini approach: Revisiting the concept of contact maps and the modelling of protein complexes
We present a review of a series of contact maps for the determination of native interactions
in proteins and nucleic acids based on a distance-threshold. Such contact maps are mostly …
in proteins and nucleic acids based on a distance-threshold. Such contact maps are mostly …
Comprehending the Efficacy of Whitlock's Caffeine-Pincered Molecular Tweezer on β-Amyloid Aggregation
M Devi, S Paul - ACS Chemical Neuroscience, 2024 - ACS Publications
Alzheimer's disease (AD) stands as one of the most prevalent neurodegenerative
conditions, leading to cognitive impairment, with no cure and preventive measures …
conditions, leading to cognitive impairment, with no cure and preventive measures …
Simulations of cross-amyloid aggregation of amyloid-β and islet amyloid polypeptide fragments
GE Kawecki, KM King, NA Cramer, DR Bevan… - Biophysical …, 2022 - cell.com
Amyloid-β (Aβ) and islet amyloid polypeptide (IAPP) are small peptides, classified as
amyloids, that have the potential to self-assemble and form cytotoxic species, such as small …
amyloids, that have the potential to self-assemble and form cytotoxic species, such as small …
Can local heating and molecular crowders disintegrate amyloid aggregates?
The present study employs a blend of molecular dynamics simulations and a theoretical
model to explore the potential disintegration mechanism of a matured Aβ octamer, aiming to …
model to explore the potential disintegration mechanism of a matured Aβ octamer, aiming to …