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Biomolecules 2019, 9(3), 116; https://doi.org/10.3390/biom9030116

Electrostatics of Tau Protein by Molecular Dynamics

1
Aurel Vlaicu University of Arad, Str. Elena Drăgoi 2-4, RO-310330 Arad, Romania
2
Centre of Biological Engineering, University of Minho, Campus de Gualtar, 4710-057, Braga, Portugal
*
Author to whom correspondence should be addressed.
Received: 18 February 2019 / Revised: 19 March 2019 / Accepted: 20 March 2019 / Published: 23 March 2019
(This article belongs to the Special Issue Intrinsically Disordered Proteins and Chronic Diseases)
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Abstract

Tau is a microtubule-associated protein that promotes microtubule assembly and stability. This protein is implicated in several neurodegenerative diseases, including Alzheimer’s. To date, the three-dimensional (3D) structure of tau has not been fully solved, experimentally. Even the most recent information is sometimes controversial in regard to how this protein folds, interacts, and behaves. Predicting the tau structure and its profile sheds light on the knowledge about its properties and biological function, such as the binding to microtubules (MT) and, for instance, the effect on ionic conductivity. Our findings on the tau structure suggest a disordered protein, with discrete portions of well-defined secondary structure, mostly at the microtubule binding region. In addition, the first molecular dynamics simulation of full-length tau along with an MT section was performed, unveiling tau structure when associated with MT and interaction sites. Electrostatics and conductivity were also examined to understand how tau affects the ions in the intracellular fluid environment. Our results bring a new insight into tau and tubulin MT proteins, their characteristics, and the structure–function relationship. View Full-Text
Keywords: tau; microtubules; electrostatics; diffusion; protein structure prediction; molecular modelling; molecular dynamics; tau–microtubule association tau; microtubules; electrostatics; diffusion; protein structure prediction; molecular modelling; molecular dynamics; tau–microtubule association
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Castro, T.G.; Munteanu, F.-D.; Cavaco-Paulo, A. Electrostatics of Tau Protein by Molecular Dynamics. Biomolecules 2019, 9, 116.

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