Understanding adsorption-desorption dynamics of BMP-2 on hydroxyapatite (001) surface.

ABSTRACT: The interaction between protein molecules and the hydroxyapatite (HAP) crystal is an important research topic in many fields. However, the nature of their noncovalent bonding is still not clear at the atomic level. In this work, molecular dynamics simulation, steered molecular dynamics simulation, and quantum chemistry calculations were used to study the adsorption-desorption dynamics of BMP-2 on HAP (001) surface. The results suggest that there are three types of functional groups through which BMP-2 can interact with HAP crystallite, and they are -OH, -NH(2), and -COO(-). Based on the different orientations of protein, each might interact with HAP crystallite individually, or, two or three of them can work cooperatively. Concerning the mechanisms of interaction, it is found that the wate

SUBMITTER: Dong X 

PROVIDER: S-EPMC1913162 | biostudies-literature | 2007 Aug

REPOSITORIES: biostudies-literature