Department of Materials Science and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Department of Chemistry and Biochemistry, University of Bern, Bern, Switzerland.
Colloids Surf B Biointerfaces. 2018 Jan 1;161:563-577. doi: 10.1016/j.colsurfb.2017.11.004. Epub 2017 Nov 7.
The surface of a biomaterial can play a major role in its biological fate since the surface is the primary pathway for its interaction with the body. As the natural response of the body to a foreign material is to encapsulate it with a fibrous material, the interactions between the body and the biomaterial are mediated by this fibrous layer. Initial interactions occur between the biomaterial surface, water, ionic species and organic molecules, which then mediate further interactions with body tissues. Surface engineering can influence these interactions and hence, improve the biocompatibility of the biomaterial. Therefore, both experimental and computational studies have been interested in phenomena happening at the solid-solution interface as their mechanisms and driving forces can point to new directions for biomaterial design and evaluation. In this review, we summarize the computational work on the interaction of titanium oxide surfaces (mainly rutile) with solvated ions and organic molecules by means of molecular dynamics, with a certain relevance to bioactivity testing protocols. The primary goal of this review is to present the current state of the art and draw attention to points where further investigations are required.
生物材料的表面在其生物学命运中起着重要作用，因为表面是其与身体相互作用的主要途径。由于身体对异物的自然反应是用纤维材料将其包裹起来，因此身体和生物材料之间的相互作用是由这个纤维层介导的。最初的相互作用发生在生物材料表面、水、离子物种和有机分子之间，然后这些相互作用进一步与身体组织发生作用。表面工程可以影响这些相互作用，从而提高生物材料的生物相容性。因此，实验和计算研究都对固-液界面上发生的现象感兴趣，因为它们的机制和驱动力可以为生物材料的设计和评估指明新的方向。在这篇综述中，我们总结了通过分子动力学研究钛氧化物表面（主要是金红石）与溶剂化离子和有机分子相互作用的计算工作，这与生物活性测试方案有一定的相关性。这篇综述的主要目的是介绍目前的研究现状，并指出需要进一步研究的问题。
