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Effects of aqueous environment and surface defects on Arg‐Gly‐Asp peptide adsorption on titanium oxide surfaces investigated by molecular dynamics simulation
Author(s) -
Zhang Hongping,
Lu Xiong,
Leng Yang,
Watari Fumio,
Weng Jie,
Feng Bo,
Qu Shuxin
Publication year - 2011
Publication title -
journal of biomedical materials research part a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.849
H-Index - 150
eISSN - 1552-4965
pISSN - 1549-3296
DOI - 10.1002/jbm.a.33003
Subject(s) - materials science , anatase , adsorption , rutile , molecular dynamics , titanium oxide , aqueous solution , titanium , chemical engineering , oxide , crystal (programming language) , substrate (aquarium) , nanotechnology , chemistry , computational chemistry , organic chemistry , photocatalysis , metallurgy , catalysis , oceanography , computer science , engineering , programming language , geology
The interactions between Arg‐Gly‐Asp (RGD) peptides and titanium oxide (TiO 2 ) surfaces are of considerable interest to medical technological and fundamental researchers. In the present study, a molecular dynamics (MD) simulation was used to study the interfacial interaction between RGD and TiO 2 at an atomistic level. Four important factors affecting RGD adsorption were considered: the initial configuration of the RGD, the crystal structure of the TiO 2 materials, the presence of surface defects, and a water environment. Three types of RGD initial configurations were considered: lying and standing on the N or O end. First, RGD adsorptions on ideal rutile (110) and anatase (101) surfaces in a vacuum and in a water environment were studied; then the step edge effects were considered, and, finally, the synergistic effects of water and surface defects on RGD adsorption were investigated. The results from the vacuum indicated that the crystal structure of the surface was more important than the initial RGD configuration. The interaction between RGD and the anatase (101) surface was stronger than that between RGD and the rutile (110) surface according the energy analysis. Atomic step edges on TiO 2 surfaces could greatly affect the adsorption of the RGD peptide. Water limited the interaction between the RGD peptide and the TiO 2 substrate and helped to sustain the initial configuration of the former. These findings should be helpful in understanding the RGD–TiO 2 interaction mechanisms and should provide useful theoretical guidelines for titanium surface treatments in orthopedic applications. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part A:, 2011.