Abstract
A nonlinear molecular structural mechanics (MSM) model is proposed in this paper for studying the tensile properties of microtubules (MTs). In the nonlinear MSM models, the interactions between tubulin monomers in MTs are treated as nonlinear axial and torsional springs, whose stiffness coefficients are extracted from all-atom molecular dynamics simulations. The Young's modulus and fracture properties of MTs under tension extracted from the present nonlinear MSM models are found to agree well with the existing simulation and experiment results, which shows the efficiency and accuracy of the proposed nonlinear MSM models. In addition, the nonlinear MSM models are also extended to investigate the tensile properties including Young's modulus and fracture strain of MTs possessing lattice defects. The results obtained from nonlinear MSM models are utilized to develop a predictive equation for quickly predicting the tensile properties of MTs with different lattice defect levels.
| Original language | English |
|---|---|
| Article number | 126674 |
| Journal | Physics Letters, Section A: General, Atomic and Solid State Physics |
| Volume | 384 |
| Issue number | 27 |
| DOIs | |
| State | Published - 28 Sep 2020 |
| Externally published | Yes |
Keywords
- Fracture behaviour
- Mechanical properties
- Microtubules
- Molecular dynamics simulations
- Molecular structural mechanics
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