Mechanics of collagen in the human bone: role of collagen-hydroxyapatite interactions

摘要

Here, we report results of our simulations studies on modeling the collagen-hydroxyapatite (HAP) interface in bone and influence of these interactions on mechanical behavior of collagen through molecular dynamics and steered molecular dynamics (SMD). Models of hexagonal HAP (1010) and (0001) surface, and collagen with and without telopeptides were built to investigate the mechanical response of collagen in the proximity of mineral. The collagen molecule was pulled normal and parallel to the (0001) surface of hydroxyapatite. Water molecules were found have an important impact on deformation behavior of collagen in the proximity of HAP due to their large interaction energy with both collagen and HAP. Collagen appears stiffer at small displacement when pulled normal to HAP surface. At large displacement, collagen pulled parallel to HAP surface is stiffer. This difference in mechanical response of collagen pulled in parallel and perpendicular direction results from a difference in deformation mechanism of collagen. Further, the collagen molecule pulled in the proximity of HAP, parallel to surface, showed marked improvement in stiffness compared to absence of HAP. Furthermore, the deformation behavior of collagen not only depends on the presence or absence of HAP and direction of pulling, but also on the type of mineral surface in the proximity. The collagen pulled parallel to (1010) and (0001) surfaces showed characteristically different type of load-displacement response. In addition, here we also report simulations on 300 nm length of collagen molecule indicating the role of length of model on the observed response in terms of both the magnitude of modulus obtained as well as the mechanisms of response of collagen to loading.