点击次数：

论文类型：期刊论文

发表时间：2017-12-01

发表刊物：JOURNAL OF MATERIALS SCIENCE

收录刊物：Scopus、SCIE、EI

卷号：52

期号：23

页面范围：13512-13521

ISSN号：0022-2461

摘要：Atomistic molecular dynamics simulations are performed to investigate the influence of rutile with nanoscale surface curvature on the adsorption of fibronectin (FN-III10). To obtain the preferred adsorption orientation of FN-III10, the adsorption processes of 12 different initial orientations of FN-III10 on rutile with ideal surface are firstly simulated, and results show that only two stable orientations are obtained during the simulations. Afterward, these two preferred orientations are placed on rutile with different nanoscale curved surfaces, and simulations find that the curved surface has a significant influence on the orientation of the adsorbed FN-III10. The "side-on" orientation prefers the convex surface, while the "head-on" orientation prefers the concave surface. Further investigation on the impact mechanism shows that the dipole of the rutile caused by the defective surface has strong interaction with the dipole of the adsorbed FN-III10, which is the dominant driving force of the conformational change during the simulation. The simulation results further verify the influence of nanoscale surface of biomaterial on the adsorbed protein and highlight the possibility of surface design for advanced biomaterial development.