Current molecular dynamics opinions on interactions between bone morphogenetic protein-2 and inorganic materials

Abstract

Understanding atomic interactions of bone morphogenetic protein-2 (BMP-2)/inorganic surface is of great significance to the rational design of new products in tissue engineering, regenerative medicine, and materiobiology for bone repair. Molecular dynamics (MD) simulations could provide complementary approaches for experimental studies at the atomic level, which have been widely applied for studying the interactions between BMP-2 and inorganic materials, exploring the binding mechanisms of BMP-2 upon biomaterial surfaces, and deciphering the thermodynamics kinetics of adsorption and desorption of BMP-2. In this review, recent MD opinions of simulated parameters and affecting factors of BMP-2 upon inorganic materials were summarized. The effects of surface properties and protein characteristics on the binding energy, binding site, secondary structure, and biological activity of BMP-2 upon hydroxyapatite and graphene materials were discussed in detail. This review will release atomistic- and molecular-level insights on the factors stabilizing the structure and bioactivity of BMP-2 upon biomaterials, which could provide theoretical guidelines for immobilization of BMP-2 upon implants and scaffolds for bone regenerative medicine.