[HTML][HTML] Unfolding of the amyloid β-peptide central helix: mechanistic insights from molecular dynamics simulations
… β-peptide (Aβ), which is a process that requires unfolding of the native helical structure of
Aβ… of unfolding of the Aβ central helix, we performed molecular dynamics simulations for wild-…
Aβ… of unfolding of the Aβ central helix, we performed molecular dynamics simulations for wild-…
Simulation studies of amyloidogenic polypeptides and their aggregates
IM Ilie, A Caflisch - Chemical reviews, 2019 - ACS Publications
… poly)peptides. We review atomistic and coarse-grained simulation studies of amyloid peptides
in … Next, the peptides unfold while undergoing structural rearrangements. They continue to …
in … Next, the peptides unfold while undergoing structural rearrangements. They continue to …
Islet amyloid polypeptide promotes amyloid-beta aggregation by binding-induced helix-unfolding of the amyloidogenic core
… Our simulation results suggest that peptides in the mixture tend to form heterodimers as
the first step toward their coaggregation. Strong interpeptide interactions with IAPP in the …
the first step toward their coaggregation. Strong interpeptide interactions with IAPP in the …
General Dynamic Properties of Aβ12–36 Amyloid Peptide Involved in Alzheimer's Disease from Unfolding Simulation
S Suzuki, OV Galzitskaya, D Mitomo… - Journal of …, 2004 - academic.oup.com
… to analyze the unfolding of helix 1 in the unfolding simulation. The conformational motions
(ie, snapshots) of Aβ 12–36 are recorded in the MD trajectory, and the unfolding of helix 1 can …
(ie, snapshots) of Aβ 12–36 are recorded in the MD trajectory, and the unfolding of helix 1 can …
Conformational transition of amyloid β-peptide
Y Xu, J Shen, X Luo, W Zhu, K Chen… - Proceedings of the …, 2005 - National Acad Sciences
… , and an entire unfolding process from helix to coil was traced by MD simulation. Structures
with β-sheet components were observed as intermediates in the unfolding pathway of Aβ 40 . …
with β-sheet components were observed as intermediates in the unfolding pathway of Aβ 40 . …
Exploring the early steps of amyloid peptide aggregation by computers
N Mousseau, P Derreumaux - Accounts of chemical research, 2005 - ACS Publications
… on the rates of aggregation of unfolded polypeptide chains can be correlated with changes
in … aggregation picture is consistent with MD simulations on related peptides, 30-32 but our …
in … aggregation picture is consistent with MD simulations on related peptides, 30-32 but our …
Induced dipole–dipole interactions influence the unfolding pathways of wild-type and mutant amyloid β-peptides
… (33) To facilitate analysis of the induction of the peptide backbone dipoles in the polarizable
simulations, we define the dipole moment along the helical axis, μ para, , as described in …
simulations, we define the dipole moment along the helical axis, μ para, , as described in …
[HTML][HTML] Effects of ligands on unfolding of the amyloid β-peptide central helix: mechanistic insights from molecular dynamics simulations
… simulations in the group A trajectories, that it partially unfolded by the end of the simulations
in the group B trajectories, and that it completely unfolded by the end of the simulations in …
in the group B trajectories, and that it completely unfolded by the end of the simulations in …
Stabilities and conformations of Alzheimer's β-amyloid peptide oligomers (Aβ16–22, Aβ16–35, and Aβ10–35): Sequence effects
B Ma, R Nussinov - … of the National Academy of Sciences, 2002 - National Acad Sciences
… amyloid β-peptide (Aβ) fragments 16–22, 16–35, and 10–35 (abbreviated Aβ 16–22 , Aβ
16–35 , and Aβ 10–35 , respectively). Our simulations … entire protein to unfold and participate in …
16–35 , and Aβ 10–35 , respectively). Our simulations … entire protein to unfold and participate in …
[HTML][HTML] Short peptide amyloid organization: stabilities and conformations of the islet amyloid peptide NFGAIL
… simulate extensively the NFGAIL peptide, derived from the human islet amyloid polypeptide
(… axis (not shown) unfolded even before the end of the equilibration period, due to the short …
(… axis (not shown) unfolded even before the end of the equilibration period, due to the short …
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