Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length

JY Zha and YW Zhang and KL Xia and F Grater and F Xia, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 632122 (2021).

DOI: 10.3389/fmolb.2020.632122

Microtubules are one of the most important components in the cytoskeleton and play a vital role in maintaining the shape and function of cells. Because single microtubules are some micrometers long, it is difficult to simulate such a large system using an all-atom model. In this work, we use the newly developed convolutional and K-means coarse- graining (CK-CG) method to establish an ultra-coarse-grained (UCG) model of a single microtubule, on the basis of the low electron microscopy density data of microtubules. We discuss the rationale of the micro- coarse-grained microtubule models of different resolutions and explore microtubule models up to 12-micron length. We use the devised microtubule model to quantify mechanical properties of microtubules of different lengths. Our model allows mesoscopic simulations of micrometer-level biomaterials and can be further used to study important biological processes related to microtubule function.

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