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The continuum-rod model has emerged as an efficient tool to describe thelong-length-scale structural-deformations of DNA which are critical tounderstanding the nature of many biological processes such as gene expression.However, a significant challenge in continuum-mechanics-based modeling of DNAis to estimate its constitutive law, which follows from its interatomicbond-stiffness. Experiments and all-atom molecular dynamics (MD) simulationshave suggested that the constitutive law is nonlinear and non-homogeneous(sequence-dependent) along the length of DNA. In this paper, we present anestimation method and a validation study using discrete-structure simulations.We consider a simple cantilever-rod with an artificially constructed, discretelattice-structure which gives rise to a constitutive law. Large deformationsare then simulated. An effective constitutive-law is estimated from thesedeformations using inverse methods. Finally, we test the estimated law byemploying it in the continuum rod-model and comparing the simulation resultswith those of discrete-structure simulations under a different cantileverloading-conditions.

An Estimation Method of a Constitutive-Law for the Rod Model of DNA Using Discrete-Structure Simulations