Multiscale Model of Collagen Fibril in Bone: Elastic Response

Abstract

In this paper, the development of a multiscale model of collagen fibril is described using a hierarchical approach by combining molecular dynamics simulations and FEM. Steered molecular dynamics was used to investigate the mechanical response of collagen under various conditions that mimic the organization of collagen molecules and mineral inside the collagen fibril. The steered molecular dynamics simulations showed that the elastic properties of collagen molecules are significantly higher in the proximity of mineral. The properties of collagen and interfaces at the molecular scale were carried over to the continuum model of collagen fibril. The model of collagen fibril (measuring approximately