Chen Xin, Wu Tao, Wang Qi, Shen Jia-Wei
Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China.
Biomaterials. 2008 May;29(15):2423-32. doi: 10.1016/j.biomaterials.2008.02.002. Epub 2008 Mar 4.
Protein adsorption-desorption on nanoscale surface plays a key role in biomaterials, cell adhesion, biosensors, biofuel cells and biomineralization. Silicate-substituted hydroxyapatite (SiHA) is one of the most interesting bioceramics in the field of bioactive hard tissue implants. In this paper, the adsorption-desorption behaviors of leucine-rich amelogenin protein (LRAP) on a series of SiHA (100) surfaces were investigated using the molecular dynamics (MD), steered molecular dynamics (SMD) simulations and density functional theory (DFT) calculations. It was found that the silicate ions on SiHA (100) surface cause a shield effect, which was composed of the charge repulsion and the steric hindrance of silicates. These findings suggest that surface engineering technologies can be potentially used to directly control/manufacture the nanoscale surface texture and the composition of material surfaces, thereby to mediate the interaction of proteins with biomaterials.
蛋白质在纳米尺度表面的吸附-解吸在生物材料、细胞黏附、生物传感器、生物燃料电池和生物矿化中起着关键作用。硅取代羟基磷灰石（SiHA）是生物活性硬组织植入领域中最具吸引力的生物陶瓷之一。本文采用分子动力学（MD）、引导分子动力学（SMD）模拟和密度泛函理论（DFT）计算，研究了富含亮氨酸的釉原蛋白（LRAP）在一系列SiHA（100）表面上的吸附-解吸行为。研究发现，SiHA（100）表面的硅酸根离子会产生屏蔽效应，该效应由硅酸盐的电荷排斥和空间位阻组成。这些研究结果表明，表面工程技术有可能被用于直接控制/制造纳米尺度的表面纹理和材料表面的组成，从而介导蛋白质与生物材料的相互作用。
