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Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides
We report semi-empirical tight-binding simulations of the interaction between Al(III) and biologically relevant peptides. The GFN2-XTB method is shown to accurately reproduce previously reported and density functional theory (DFT)-calculated geometries of model systems. Molecular dynamics simulation...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7062105/ https://www.ncbi.nlm.nih.gov/pubmed/32257321 http://dx.doi.org/10.1098/rsos.191562 |