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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| Format: | Article |
| Language: | English |
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The Royal Society
2020-02-01
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| Series: | Royal Society Open Science |
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| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191562 |