A main finding is that changing the force field has a stronger effect on the simulated aggregation pathway than changing the peptide sequence. Also the new force fields are not able to reproduce the experimental aggregation propensity order of the peptides.
Nov 11, 2020
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Sep 10, 2020 · A main finding is that changing the force field has a stronger effect on the simulated aggregation pathway than changing the peptide sequence.
Molecular dynamics (MD) simulations provide a viable technique to study the aggregation of Aβ into oligomers with high spatial and temporal resolution. However, ...
A main finding is that changing the force field has a stronger effect on the simulated aggregation pathway than changing the peptide sequence. Also the new ...
Jan 18, 2021 · The progress toward understanding the molecularbasis of Alzheimers's disease is strongly connected to elucidatingthe early aggregation ...
A main finding is that changing the force field has a stronger effect on the simulated aggregation pathway than changing the peptide sequence. Also the new ...
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid ...
www.ncbi.nlm.nih.gov › PMC8966059
Sep 7, 2021 · In summary, CHARMM36m is currently the most suitable force field for studying the aggregation of both amyloid-β and Tau through MD simulations.
Here, we perform all-atom molecular dynamics simulations in explicit solvent to study the aggregation of amphipathic peptides into amyloid-like fibrils.
Feb 21, 2024 · This speeds up simulations by reducing the number of atoms and by giving faster exploration of conformational space due to the lack of friction ...
Nov 14, 2023 · Different force fields give rise to different amyloid aggregation pathways in molecular dynamics simulations. J Chem Inf Model. 2020; 60(12): ...