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Studies of Conformational Changes of Tubulin Induced by Interaction with Kinesin Using Atomistic Molecular Dynamics Simulations

1
School of Material Science and Engineering, Central South University of Forestry and Technology, Changsha 410004, China
2
Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
*
Author to whom correspondence should be addressed.
Academic Editors: Maria Cristina Menziani and Victor Muñoz
Int. J. Mol. Sci. 2021, 22(13), 6709; https://doi.org/10.3390/ijms22136709
Received: 10 May 2021 / Revised: 1 June 2021 / Accepted: 8 June 2021 / Published: 23 June 2021
(This article belongs to the Section Molecular Biophysics)
The transition between strong and weak interactions of the kinesin head with the microtubule, which is regulated by the change of the nucleotide state of the head, is indispensable for the processive motion of the kinesin molecular motor on the microtubule. Here, using all-atom molecular dynamics simulations, the interactions between the kinesin head and tubulin are studied on the basis of the available high-resolution structural data. We found that the strong interaction can induce rapid large conformational changes of the tubulin, whereas the weak interaction cannot. Furthermore, we found that the large conformational changes of the tubulin have a significant effect on the interaction of the tubulin with the head in the weak-microtubule-binding ADP state. The calculated binding energy of the ADP-bound head to the tubulin with the large conformational changes is only about half that of the tubulin without the conformational changes. View Full-Text
Keywords: kinesin; conformation of microtubule; binding energy; molecular dynamics simulation kinesin; conformation of microtubule; binding energy; molecular dynamics simulation
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MDPI and ACS Style

Shi, X.-X.; Wang, P.-Y.; Chen, H.; Xie, P. Studies of Conformational Changes of Tubulin Induced by Interaction with Kinesin Using Atomistic Molecular Dynamics Simulations. Int. J. Mol. Sci. 2021, 22, 6709. https://doi.org/10.3390/ijms22136709

AMA Style

Shi X-X, Wang P-Y, Chen H, Xie P. Studies of Conformational Changes of Tubulin Induced by Interaction with Kinesin Using Atomistic Molecular Dynamics Simulations. International Journal of Molecular Sciences. 2021; 22(13):6709. https://doi.org/10.3390/ijms22136709

Chicago/Turabian Style

Shi, Xiao-Xuan, Peng-Ye Wang, Hong Chen, and Ping Xie. 2021. "Studies of Conformational Changes of Tubulin Induced by Interaction with Kinesin Using Atomistic Molecular Dynamics Simulations" International Journal of Molecular Sciences 22, no. 13: 6709. https://doi.org/10.3390/ijms22136709

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