Conventional molecular dynamics and metadynamics simulation studies of the binding and unbinding mechanism of TTR stabilizers AG10 and tafamidis.
Sign Up to like & getrecommendations! Published in 2020 at "ACS chemical neuroscience"
DOI: 10.1021/acschemneuro.0c00338
Abstract: Amyloid transthyretin (ATTR) amyloidosis is a widespread and fatal systemic amyloidosis characterized by the misfolding and amyloid aggregation of Transthyretin (TTR). Studies suggest that dissociation of the TTR tetramer is the key step for its… read more here.
Keywords: molecular dynamics; ag10 tafamidis; ttr; conventional molecular ... See more keywords
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