Molecular Dynamics Analysis of Bone Morphogenetic Protein-2 Conformations and Mechanical Properties

The knowledge of the dynamics and conformational particularities of bone morphogenetic protein-2 (BMP-2) are important for predicting its bioactivity in the process of osteoblasts differentiation and proliferation while using it in bone implants and scaffolds. Molecular dynamics simulations were performed to investigate the conformational stability of bone morphogenetic protein-2 in water environment at temperatures resembling the room and human body conditions. According to our results, BMP-2 behaviour is slightly influenced by small temperature fluctuations. The temperature increase caused the reduction of the strands and the increase of helices content. In addition steered molecular dynamics simulations were performed to stretch the protein up to 10% elongation and the results indicate that BMP-2 exhibits a more rigid behaviour at room temperature.