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Influence of nanoscale surface curvature of rutile on fibronectin adsorption by atomistic simulations

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Abstract

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.

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Acknowledgements

The authors gratefully acknowledge financial support for this work from the National Natural Science Funds of China (Nos. 11202049 and 11432003), the National High Technology Research and Development Program of China (No. 2015AA033803), the 111 Project (B14013), the Fundamental Research Funds for the Key Laboratory of Liaoning (LZ2015016) and the Fundamental Research Funds for the Central Universities (DUT17LK08).

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Authors and Affiliations

  1. State Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology, Dalian, 116023, China

    Xinyu Wang, Zheng Li, Shilun Ruan & Junfeng Gu

  2. School of Mechanical Engineering, Dalian University of Technology, Dalian, 116023, China

    Xinyu Wang & Hongxia Li

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  1. Xinyu Wang
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  2. Zheng Li
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Correspondence to Junfeng Gu.

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Wang, X., Li, Z., Li, H. et al. Influence of nanoscale surface curvature of rutile on fibronectin adsorption by atomistic simulations. J Mater Sci 52, 13512–13521 (2017). https://doi.org/10.1007/s10853-017-1458-y

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  • DOI: https://doi.org/10.1007/s10853-017-1458-y

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