… 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-…

… 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 …

… 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 …

… 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 …

… , 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 . …

… 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 …

… (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 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 …

… 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 …

… 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 …