0570259 - ÚFE 2024 RIV NL eng J - Journal Article
Průša, Jiří - Cifra, Michal
Electro-detachment of kinesin motor domain from microtubule in silico.
Computational and Structural Biotechnology Journal. Roč. 21, FEB 2023 (2023), s. 1349-1361. ISSN 2001-0370. E-ISSN 2001-0370
R&D Projects: GA ČR(CZ) GX20-06873X
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) LM2018140
Institutional support: RVO:67985882
Keywords : Electric field * Proteins * Tubulin * Microtubules * Molecular dynamics simulation
OECD category: Biophysics
Impact factor: 4.4, year: 2023 ; AIS: 1.352, rok: 2023
Method of publishing: Limited access
DOI: https://doi.org/10.1016/j.csbj.2023.01.018

Kinesin is a motor protein essential in cellular functions, such as intracellular transport and cell-division, as well as for enabling nanoscopic transport in bio-nanotechnology. Therefore, for effective control of function for nanotechnological applications, it is important to be able to modify the function of kinesin. To cir-cumvent the limitations of chemical modifications, here we identify another potential approach for kinesin control: the use of electric forces. Using full-atom molecular dynamics simulations (247,358 atoms, total time 4.4 mu s), we demonstrate, for the first time, that the kinesin-1 motor domain can be detached from a microtubule by an intense electric field within the nanosecond timescale. We show that this effect is fielddirection dependent and field-strength dependent. A detailed analysis of the electric forces and the work carried out by electric field acting on the microtubule-kinesin system shows that it is the combined action of the electric field pulling on the-tubulin C-terminus and the electric-field-induced torque on the kinesin dipole moment that causes kinesin detachment from the microtubule. It is shown, for the first time in a mechanistic manner, that an electric field can dramatically affect molecular interactions in a heterologous functional protein assembly. Our results contribute to understanding of electromagnetic field-biomatter interactions on a molecular level, with potential biomedical and bio-nanotechnological applications for harnessing control of protein nanomotors.(c) 2023 The Author(s). Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology. This is an open access article under the CC BY-NC-ND license (http://creative-commons.org/licens es/by-nc-nd/4.0/)
Permanent Link: https://hdl.handle.net/11104/0345167


 
Scientific data in ASEP :
Raw data for the paper Molecular dynamics simulation trajectories dataset of a kinesin on tubulin heterodimers in electric field A2103