Constitutive-law Modeling of Microfilaments from their Discrete-Structure Simulations - A Method based on an Inverse Approach Applied to a Static Rod Model

Abstract: Twisting and bending deformations are crucial to the biological functions of microfilaments such as DNA molecules. Although continuum-rod models have emerged as efficient tools to describe the nonlinear dynamics of these deformations, a major roadblock in the continuum-mechanics-based description of microfilaments is the accurate modeling of the constitutive law, which follows from its atomistic structure and bond-stiffnesses. Since first-principle derivation of the constitutive law from atomistic structure is impractical and so are direct experimental measurements due to the small length-scales, a natural alternative is to estimate the constitutive law from discrete-structure simulations such as molecular-dynamics (MD) simulations. In this paper, we present a two-step inverse method for estimating the constitutive law using rod theory and data generated from discrete-structure simulations. We illustrate the method on a filament with an artificial and simplistic discrete-structure. We simulate its deformation in response to a prescribed loading using a multi-body dynamics (MBD) solver. Using data generated from the MBD solver, we first estimate the curvature of the filament and subsequently use it in the two-step method to estimate the effective constitutive-law relationship between the restoring moment and curvature. Finally, we also illustrate how the estimated constitutive law can be tested under independent loading conditions.