Molecular dynamics simulation of the nanosecond pulsed electric field effect on kinesin nanomotor

0518844 - ÚFE 2020 RIV GB eng J - Journal Article
Průša, Jiří - Cifra, Michal
Molecular dynamics simulation of the nanosecond pulsed electric field effect on kinesin nanomotor.
Scientific Reports. Roč. 9, č. 1 (2019), č. článku 19721. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR GA18-23597S
Institutional support: RVO:67985882
Keywords : Microtubules * Molecular dynamics * Electric field
OECD category: Biophysics
Impact factor: 3.998, year: 2019
Method of publishing: Open access
https://www.nature.com/articles/s41598-019-56052-3.pdf

Kinesin is a biological molecular nanomotor which converts chemical energy into mechanical work. To fulfill various nanotechnological tasks in engineered environments, the function of biological molecular motors can be altered by artificial chemical modifications. The drawback of this approach is the necessity of designing and creating a new motor construct for every new task. We propose that intense nanosecond-scale pulsed electric field could modify the function of nanomotors. To explore this hypothesis, we performed molecular dynamics simulation of a kinesin motor domain docked on a subunit of its microtubule track - a single tubulin heterodimer. In the simulation, we exposed the kinesin motor domain to intense (100MV/m) electric field up to 30ns. We found that both the magnitude and angle of the kinesin dipole moment are affected. Furthermore, we found that the electric field affects contact surface area between kinesin and tubulin, the structure and dynamics of the functionally important kinesin segments, including microtubule binding motifs as well as nucleotide hydrolysis site which power the nanomotor. These findings indicate that external intense nanosecond-scale electric field could alter kinesin behavior. Our results contribute to developing novel electromagnetic methods for modulating the function of biomolecular matter at the nanoscale
Permanent Link: http://hdl.handle.net/11104/0303872