Most biological functions of cells directly depend on their shape and stiffness, which are maintained by the interplay between cell membrane and cytoskeleton. The recent theoretical studies using molecular dynamics (MD) simulations have focused on the biomechanical properties of the components of cytoskeleton. However, the conventional atomistic MD simulations are usually too expensive to model systems at the micrometer scale. Here, we propose a systematic method to develop a coarse-grained (CG) model for elucidating the biomechanical properties of large systems. The mechanical properties from the CG model are consistent with those from all-atom MD simulations, and the model parameters are readily transferable to much larger systems. The method attempts to apply a novel all-atom to CG strategy in nonequilibrium biomechanical studies. We will demonstrate the computational approach using intermediate filaments, which are one of the three main components of cytoskeleton. The simulation results will be compared to experimental findings.

Multiscale method to model biomechanical properties

244th National Meeting (2012)

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