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Different Force Fields Give Rise to Different Amyloid Aggregation Pathways in Molecular Dynamics Simulations

The progress toward understanding the molecular basis of Alzheimers’s disease is strongly connected to elucidating the early aggregation events of the amyloid-β (Aβ) peptide. Molecular dynamics (MD) simulations provide a viable technique to study the aggregation of Aβ into oligomers with high spatial and temporal resolution. Here, we assess the applicability of new force fields to studying peptide aggregation using the Aβ16–22 peptide and mutations of it as test case.

Suman Samantray, Feng Yin, Batuhan Kav & Birgit Strodel

https://doi.org/10.1021/acs.jcim.0c01063

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