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Electro-opening of a microtubule lattice in silico
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SYSNO ASEP 0550975 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electro-opening of a microtubule lattice in silico Author(s) Průša, J. (CZ)
Taha Ayoub, A. (EG)
Chafai, Djamel Eddine (FGU-C) ORCID
Havelka, D. (CZ)
Cifra, M. (CZ)Source Title Computational and Structural Biotechnology Journal. - : Elsevier - ISSN 2001-0370
Roč. 19, Mar 4 (2021), s. 1488-1496Number of pages 9 s. Language eng - English Country SE - Sweden Keywords electric field ; proteins ; tubulin ; microtubules ; molecular dynamics simulation OECD category Neurosciences (including psychophysiology Method of publishing Open access Institutional support FGU-C - RVO:67985823 UT WOS 000684840700020 EID SCOPUS 85102655211 DOI 10.1016/j.csbj.2021.02.007 Annotation Modulation of the structure and function of biomaterials is essential for advancing bio-nanotechnology and biomedicine. Microtubules (MTs) are self-assembled protein polymers that are essential for fundamental cellular processes and key model compounds for the design of active bio-nanomaterials. In this in silico study, a 0.5 μs-long all-atom molecular dynamics simulation of a complete MT with approximately 1.2 million atoms in the system indicated that a nanosecond-scale intense electric field can induce the longitudinal opening of the cylindrical shell of the MT lattice, modifying the structure of the MT. This effect is field-strength- and temperature-dependent and occurs on the cathode side. A model was formulated to explain the opening on the cathode side, which resulted from an electric-field-induced imbalance between electric torque on tubulin dipoles and cohesive forces between tubulin heterodimers. Our results open new avenues for electromagnetic modulation of biological and artificial materials through action on noncovalent molecular interactions. Workplace Institute of Physiology Contact Lucie Trajhanová, lucie.trajhanova@fgu.cas.cz, Tel.: 241 062 400 Year of Publishing 2022 Electronic address https://doi.org/10.1016/j.csbj.2021.02.007
Number of the records: 1