Electro-opening of a microtubule lattice in silico

0550975 - FGÚ 2022 RIV SE eng J - Journal Article
Průša, J. - Taha Ayoub, A. - Chafai, Djamel Eddine - Havelka, D. - Cifra, M.
Electro-opening of a microtubule lattice in silico.
Computational and Structural Biotechnology Journal. Roč. 19, Mar 4 (2021), s. 1488-1496. ISSN 2001-0370. E-ISSN 2001-0370
Institutional support: RVO:67985823
Keywords : electric field * proteins * tubulin * microtubules * molecular dynamics simulation
OECD category: Neurosciences (including psychophysiology
Impact factor: 6.155, year: 2021
Method of publishing: Open access
https://doi.org/10.1016/j.csbj.2021.02.007

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.
Permanent Link: http://hdl.handle.net/11104/0326255