Coarse-grained mechanochemical model for simulating the dynamic behavior of microtubules

Modeling the structure and mechanics of microtubules, which play significant roles in various physiological functions of cells, has long been a fascinating issue. In this paper, a coarse-grained mechanochemical model is presented to study the mechanical-chemical coupling and dynamic attributes of microtubules. The interactions among tubulins are taken into account from the molecular basis. This model is used to characterize the conformations of sheet-ended microtubules, to analyze the distributions of interaction energy, and further to simulate the radial indentation process of a microtubule. This method also works for investigating the dynamic properties of microtubules, e. g., their assembly, growth, deformation, and structural evolution for different conditions. This study is helpful for understanding the structure-mechanics-function relationship of microtubules and lays a foundation for further investigation of their dynamic behavior.