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. 2020 Jul 20;10(7):1080. doi: 10.3390/biom10071080

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© 2020 by the author.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Example of alpha-synuclein, a solution-state ensemble from paramagnetic relaxation enhancement-Nuclear magnetic resonance (PRE-NMR) ensemble-restrained MD simulations (PED³ 9AAC entry). (A) A zoom on C-terminus of alpha-synuclein was done. Along the x-axis are shown, in orange, PrDOS prediction values and, in blue, Disopred3values. N_eq values are represented in red. (B) A superimposition of hundreds of structural models from the ensemble. (C) Representation in terms of PBs shown with WebLogo [86], underlying the most contradictory position (low N_eq and high disorder prediction values). (D) A dozen structural models superimposed on this region.