Atomistic molecular dynamics simulations of tubulin heterodimers explain the motion of a microtubule
| Autor: | Inna Ermilova, Alexandr Nasedkin, Jan Swenson |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
0301 basic medicine
Equilibrium dynamics Biophysics macromolecular substances Molecular dynamics Molecular Dynamics Simulation 01 natural sciences Microtubules Polymerization 03 medical and health sciences Protofilament Microtubule Tubulin 0103 physical sciences Soft matter Cytoskeleton 010304 chemical physics biology Chemistry Diabetes General Medicine Microtubule plus-end Microtubule minus-end Small drugs 030104 developmental biology biology.protein Original Article Alzheimer’s disease |
| Zdroj: | European Biophysics Journal |
| ISSN: | 1432-1017 0175-7571 |
| Popis: | Microtubules are essential parts of the cytoskeleton that are built by polymerization of tubulin heterodimers into a hollow tube. Regardless that their structures and functions have been comprehensively investigated in a modern soft matter, it is unclear how properties of tubulin heterodimer influence and promote the self-assembly. A detailed knowledge of such structural mechanisms would be helpful in drug design against neurodegenerative diseases, cancer, diabetes etc. In this work atomistic molecular dynamics simulations were used to investigate the fundamental dynamics of tubulin heterodimers in a sheet and a short microtubule utilizing well-equilibrated structures. The breathing motions of the tubulin heterodimers during assembly show that the movement at the lateral interface between heterodimers (wobbling) dominates in the lattice. The simulations of the protofilament curvature agrees well with recently published experimental data, showing curved protofilaments at polymerization of the microtubule plus end. The tubulin heterodimers exposed at the microtubule minus end were less curved and displayed altered interactions at the site of sheet closure around the outmost heterodimers, which may slow heterodimer binding and polymerization, providing a potential explanation for the limited dynamics observed at the minus end. Supplementary Information The online version contains supplementary material available at 10.1007/s00249-021-01553-1. |
| Databáze: | OpenAIRE |
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