Please use this identifier to cite or link to this item: http://hdl.handle.net/1822/59684

TitleElectrostatics of tau protein by molecular dynamics
Author(s)Castro, Tarsila Gabriel
Munteanu, Florentina-Daniela
Cavaco-Paulo, Artur
KeywordsTau
Microtubules
Electrostatics
Diffusion
Protein structure prediction
Molecular modelling
Molecular dynamics
Taumicrotubule association
Issue dateMar-2019
PublisherMultidisciplinary Digital Publishing Institute (MDPI)
JournalBiomolecules
CitationCastro, T.; Munteanu, Florentina-Daniela; Cavaco-Paulo, Artur, Electrostatics of tau protein by molecular dynamics. Biomolecules, 9(3), 116, 2019
Abstract(s)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.
TypeArticle
URIhttp://hdl.handle.net/1822/59684
DOI10.3390/biom9030116
ISSN2218-273X
e-ISSN2218-273X
Publisher versionhttps://www.mdpi.com/2218-273X/9/3/116
Peer-Reviewedyes
AccessOpen access
Appears in Collections:CEB - Publicações em Revistas/Séries Internacionais / Publications in International Journals/Series

Files in This Item:
File Description SizeFormat 
document_51647_1.pdf6,47 MBAdobe PDFView/Open

Partilhe no FacebookPartilhe no TwitterPartilhe no DeliciousPartilhe no LinkedInPartilhe no DiggAdicionar ao Google BookmarksPartilhe no MySpacePartilhe no Orkut
Exporte no formato BibTex mendeley Exporte no formato Endnote Adicione ao seu ORCID