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 …
Structural and fluctuational difference between two ends of Aβ amyloid fibril: MD simulations predict only one end has open conformations
A β amyloid fibrils, which are related to Alzheimer's disease, have a cross-β structure
consisting of two β-sheets: β 1 and β 2. The A β peptides are thought to be serially arranged …
consisting of two β-sheets: β 1 and β 2. The A β peptides are thought to be serially arranged …
Multistep conformation selection in amyloid assembly
Defining pathways for amyloid assembly could impact therapeutic strategies for as many as
50 disease states. Here we show that amyloid assembly is subject to different forces …
50 disease states. Here we show that amyloid assembly is subject to different forces …
Curcumin Binds to Aβ1–40 Peptides and Fibrils Stronger Than Ibuprofen and Naproxen
Binding of curcumin, naproxen, and ibuprofen to Aβ1–40 peptide and its fibrils is studied by
docking method and all-atom molecular dynamics simulations. The Gromos96 43a1 force …
docking method and all-atom molecular dynamics simulations. The Gromos96 43a1 force …
The molecular processes underpinning prion-like spreading and seed amplification in protein aggregation
G Meisl, TPJ Knowles, D Klenerman - Current opinion in neurobiology, 2020 - Elsevier
Highlights•Kinetics yield mechanism and rates of aggregation of tau, PrP, Aβ and α-syn in
vitro.•Animal models provide evidence for differences and similarities in mechanisms in …
vitro.•Animal models provide evidence for differences and similarities in mechanisms in …
Formation and growth of oligomers: a Monte Carlo study of an amyloid tau fragment
Small oligomers formed early in the process of amyloid fibril formation may be the major
toxic species in Alzheimer's disease. We investigate the early stages of amyloid aggregation …
toxic species in Alzheimer's disease. We investigate the early stages of amyloid aggregation …
Looking at the disordered proteins through the computational microscope
Intrinsically disordered proteins (IDPs) have attracted wide interest over the past decade due
to their surprising prevalence in the proteome and versatile roles in cell physiology and …
to their surprising prevalence in the proteome and versatile roles in cell physiology and …
Thermodynamics and dynamics of amyloid peptide oligomerization are sequence dependent
Y Lu, P Derreumaux, Z Guo… - Proteins: Structure …, 2009 - Wiley Online Library
Aggregation of the full‐length amyloid‐β (Aβ) and β2‐microglobulin (β2m) proteins is
associated with Alzheimer's disease and dialysis‐related amyloidosis, respectively. This …
associated with Alzheimer's disease and dialysis‐related amyloidosis, respectively. This …
Mechanism of fiber assembly: treatment of Aβ peptide aggregation with a coarse-grained united-residue force field
The growth mechanism of β-amyloid (Aβ) peptide fibrils was studied by a physics-based
coarse-grained united-residue model and molecular dynamics (MD) simulations. To identify …
coarse-grained united-residue model and molecular dynamics (MD) simulations. To identify …