Estimating Constitutive Law of a Filament From its Deformed Shapes Using Input Reconstruction

Abstract

Twisting and bending dynamics of biological filaments such as DNA play a central role in their biological activity including gene expression. The elastic rod model is an efficient tool to simulate such deformations. However, the accuracy of elastic rod predictions depend strongly on the constitutive law, which follows from the atomistic structure of the DNA molecule and is known to be nonlinear and to vary along the length according to the base pair sequence of the DNA. Unfortunately, it is impractical to derive the constitutive law analytically from the atomistic structure. Identification of the nonlinear sequence-dependent constitutive law from experimental data and feasible molecular dynamics simulations remains a significant challenge. In this paper, we extend earlier work by employing techniques based on input reconstruction and state estimation filters to estimate the constitutive law using molecular dynamics data of deformations in bio-filaments.