Adsorption of proline, hydroxyproline and glycine on anatase (001) surface: a first-principle study

作者：Sowmiya M; Senthilkumar K^*

来源：Theoretical Chemistry Accounts, 2015, 135(1): 12.

DOI：10.1007/s00214-015-1783-7

• Proline
• Hydroxyproline
• Glycine
• Anatase (001) surface
• Adsorption

The adhesion property of an implant material is heavily influenced by the interaction between implant material and protein molecules of blood or biological fluids. Collagen is a fibrous protein that plays a crucial role in the extracellular matrix and in connective tissue between organ and bone. In the present work, the first-principle calculations are used to investigate the adsorption of proline, hydroxyproline and glycine, major components of collagen protein on anatase TiO2 (001) surface. The adsorption energies are calculated using GGA with PBE functional and PBE-D2 methods. For proline, hydroxyproline and glycine, the dissociative adsorption configuration is having maximum interaction energy of -1.81 and -2.38, -1.87 and -2.52, -1.53 and -2.11 eV, respectively, at PBE and PBE-D2 methods. The above results indicate that the binding of amino acid with TiO2 is primarily through the carboxyl group. Further, this study shows that the anatase TiO2 crystals with more (001) facets will enhance the biocompatibility and osseointegration of implant material.

• 出版日期2015-12-23