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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Hlavní autor:	James A. Platts
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	The Royal Society 2020-02-01
Edice:	Royal Society Open Science
Témata:	molecular dynamics aluminium peptide semi-empirical
On-line přístup:	https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191562
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