Modeling and Simulation of Self-Assembly

Microtubules (MTs), the essential structural element of cells, are long filamentous hollow cylinders whose surfaces form lattice structures of αβ-tubulin heterodimers. MTs undergo frequent polymerization and depolymerization processes, during which the binding strengths between and inside heterodimers play a very important role. we carry out a variety of full atomistic simulations to investigate the interaction properties, such as adhesion energy, tensile strength, and shear strength between pairs of α and β tubulins. Those data are then used as input for the MD-based FEA model.

For more details, please see the poster at Modeling and Simulation of Self-Assembly