Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides
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DOI: 10.1098/rsos.191562
Abstract: 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… read more here.
Keywords: quantum chemical; molecular dynamics; chemical molecular; metadynamics simulation ... See more keywords