The Dynamic Behaviors and Structure Conservation of Protein BMP-2 on Hydroxyapatite Nano Surfaces

Abstract

The interaction between protein molecules and the hydroxyapatite (HAP) nano surface is an important research topic in many fields. However, the nature of their non-covalent bonding is still not clear at the atomic level. In this work, molecular dynamics (MD) simulation and steered molecular dynamics (SMD) simulation were used to study the adsorption-desorption dynamics of BMP-2 on HAP nano surface. The results suggest that there are two types of adsorption functional groups, –OH and –COO–. And the –COO– group plays the key role. Correspondingly, the Coulombic force between –COO– (in protein BMP-2) and Ca2+ (in the HAP nano particles) is the main adsorption mechanism. As to the conversation for protein BMP-2, it is found that the specific adsorption-desorption behaviors of BMP-2 play a great role in the conversation of the protein. And the conservation may go worse in the regions where the adsorbed residues are located.