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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...

Deskribapen osoa

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Xehetasun bibliografikoak
Argitaratua izan da:R Soc Open Sci
Egile nagusia: Platts, James A.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: The Royal Society 2020
Gaiak:
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC7062105/
https://ncbi.nlm.nih.gov/pubmed/32257321
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsos.191562
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