Journal
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
Volume 19, Issue -, Pages 1488-1496Publisher
ELSEVIER
DOI: 10.1016/j.csbj.2021.02.007
Keywords
Electric field; Proteins; Tubulin; Microtubules; Molecular dynamics simulation
Funding
- Czech Science Foundation [20-06873X]
- Slovak Academy of Sciences [SAV-18-11]
- Czech Academy of Sciences [SAV-18-11]
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In this study, it was found through computer simulation that a strong electric field can alter the structure of microtubules, opening up new possibilities for electromagnetic modulation of biological and artificial materials.
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 mu s-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. (C) 2021 The Author(s). Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.
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