title: Behavior regulation of adsorbed proteins via hydroxyapatite surface texture control.
abstract: The influence of nanometer-scale interfaces on proteins has received much attention in recent years. The dynamic behaviors of bone morphogenetic protein-7 (BMP-7) on a series of hydroxyapatite (HAP) surface textures were investigated to explore the influence of different surface textures using molecular dynamics (MD), steered molecular dynamics simulations (SMD), and quantum mechanics calculations. It is observed that the interaction energy curve from SMD simulations can exhibit the dynamic behavior of BMP-7 in detail. Both the type and the number difference of the adsorptive residues and the intensity discrepancy of interaction, which is induced by the specific texture of the HAP surface, could be uncovered from the energy curve qualitatively and semiquantitatively in this study. The largest conformational change occurs in the system 010+a. The quantum mechanics calculations suggest that there is a phenomenon of electron transfer from HAP to the groups of BMP-7 during the adsorption process. These findings suggest that surface-engineering techniques could be employed to directly control the texture of HAP surfaces in order to regulate the behavior of a protein adsorbed onto the nanometer-scale interface.
authors: Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: Xiu-Li
authors: XL
authors: Dong
authors: Hai-Long
authors: HL
authors: Zhou
authors: Tao
authors: T
authors: Wu
authors: Qi
authors: Q
authors: Wang
mesh_terms: D000327:Adsorption; D055419:Bone Morphogenetic Protein 7; D019485:Bone Morphogenetic Proteins / Q000737:chemistry*; D003198:Computer Simulation; D006882:Hydroxyapatites / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D011789:Quantum Theory; D013499:Surface Properties; D013997:Time Factors; D016212:Transforming Growth Factor beta / Q000737:chemistry*
chemical_list: D055419:Bone Morphogenetic Protein 7; D019485:Bone Morphogenetic Proteins; D006882:Hydroxyapatites; D016212:Transforming Growth Factor beta