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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ(16−22) Dimer
We investigated the effects of 17 widely used atomistic molecular mechanics force fields (MMFFs) on the structures and kinetics of amyloid peptide assembly. To this end, we performed large-scale all-atom molecular dynamics simulations in explicit water on the dimer of the seven-residue fragment of t...
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| Veröffentlicht in: | J Chem Theory Comput |
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| Hauptverfasser: | , , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2019
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6745714/ https://ncbi.nlm.nih.gov/pubmed/30633867 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01107 |
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