Molecular dynamics simulation dataset of a kinesin on tubulin heterodimers in electric field

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985882%3A_____%2F24%3A00572572" target="_blank" >RIV/67985882:_____/24:00572572 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2352340923008326?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2352340923008326?via%3Dihub</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Molecular dynamics simulation dataset of a kinesin on tubulin heterodimers in electric field
Original language description
We present trajectories from non-equilibrium (in electric field) molecular dynamics (MD) simulations of a kinesin motor domain on tubulin heterodimers with two tubulin heterodimers forming neighbouring microtubule protofilaments. The trajectories are for no field (long equilibrium simulation), for four different electric field orientations (X, -X, Y, -Y) and for the X electric field at four different field strengths. We also provide a trajectory for larger simulation box. Our data enable to analyze the electric field effects on kinesin, which ultimately leads to kinesin detachment. This data set was used to understand the effect of electric field orientation and field strength on the kinetics and energetics of the electro-detachment of kinesin
Czech name
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Czech description
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Project
<a href="/en/project/GX20-06873X" target="_blank" >GX20-06873X: SubTHz on-chip devices for controlling protein nanomachines</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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