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

摘要: The interaction between protein molecules and the hydroxyapatite (HAP) crystal is an important research topic in many fields. However, nature of their noncovalent bonding still not clear at atomic level. In this work, molecular dynamics simulation, steered quantum chemistry calculations were used to study adsorption-desorption BMP-2 on HAP (001) surface. results suggest that there are three types functional groups through which can interact with crystallite, they −OH, −NH2, −COO−. Based different orientations protein, each might crystallite individually, or, two or them work cooperatively. Concerning mechanisms interaction, it found water-bridged H-bond plays role, main force for without net charges. If more than one set adsorption a certain orientation process would likely be stepwise. On contrary, if only set, key-adsorption period. density theory confirm actual existence type H-bond. Furthermore, also CHARMM27 field could provide correct structural information qualitatively, although data slightly from those obtained by UB3LYP/6-31G* method.