Article
Direct Correlation of Cell Toxicity to Conformational Ensembles of Genetic Aβ Variants.
ACS chemical neuroscience - 16 Dec 2015
Somavarapu Arun Kumar, Kepp Kasper P
Abstract excerpt
We report a systematic analysis of conformational ensembles generated from multiseed molecular dynamics simulations of all 15 known genetic variants of Aβ42. We show that experimentally determined variant toxicities are largely explained by random coil content of the amyloid ensembles (correlation with smaller EC50 values; R(2) = 0.54, p = 0.01), and to some extent the helix character (more helix-character is...
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