Mechanisms of Load-Deformation Behavior of Molecular Collagen in Hydroxyapatite-Tropocollagen Molecular System: Steered Molecular Dynamics Study

Bone is a widely studied structure due to its important function in the human body and also for its unique mechanical properties, which depend upon several factors, such as, its hierarchal structure, its constituents, degree of interactions between different constituents, etc. The major constituents of bone are collagen and hydroxyapatite (HAP). In this work, the load-carrying behavior of collagen is evaluated using steered molecular dynamics simulations. It is observed that the mineral HAP influences the load-deformation behavior of collagen. The collagen molecule (tropocollagen) requires more energy to deform when it is in close proximity of HAP. The reasons for a typical load-deformation behavior are also analyzed. It is observed that with stretching of the tropocollagen, first hydrogen bonds between the tropocollagen chains break, as a result of which more water molecules start interacting with chains. HAP significantly alters the interaction between tropocollagen and water. The load-carrying behavior of tropocollagen at different loading rates is also analyzed by pulling collagen at different velocities. These simulations give important information about the molecular mechanics of collagen and are also useful for the development of novel biomimetic artificial implant materials.