Dong Xiu-Li, Zhou Hai-Long, Wu Tao, Wang Qi
Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
J Phys Chem B. 2008 Apr 17;112(15):4751-9. doi: 10.1021/jp0768672. Epub 2008 Mar 27.
The influence of nanometer-scale interfaces on proteins has received much attention in recent years. The dynamic behaviors of bone morphogenetic protein-7 (BMP-7) on a series of hydroxyapatite (HAP) surface textures were investigated to explore the influence of different surface textures using molecular dynamics (MD), steered molecular dynamics simulations (SMD), and quantum mechanics calculations. It is observed that the interaction energy curve from SMD simulations can exhibit the dynamic behavior of BMP-7 in detail. Both the type and the number difference of the adsorptive residues and the intensity discrepancy of interaction, which is induced by the specific texture of the HAP surface, could be uncovered from the energy curve qualitatively and semiquantitatively in this study. The largest conformational change occurs in the system 010+a. The quantum mechanics calculations suggest that there is a phenomenon of electron transfer from HAP to the groups of BMP-7 during the adsorption process. These findings suggest that surface-engineering techniques could be employed to directly control the texture of HAP surfaces in order to regulate the behavior of a protein adsorbed onto the nanometer-scale interface.
近年来，纳米尺度界面对蛋白质的影响受到了广泛关注。利用分子动力学（MD）、引导分子动力学模拟（SMD）和量子力学计算，研究了骨形态发生蛋白-7（BMP-7）在一系列羟基磷灰石（HAP）表面纹理上的动力学行为，以探讨不同表面纹理的影响。结果表明，SMD模拟得到的相互作用能曲线能够详细展现BMP-7的动力学行为。在本研究中，通过该能量曲线可以定性和半定量地揭示由HAP表面特定纹理引起的吸附残基类型和数量差异以及相互作用强度差异。最大的构象变化发生在系统010+a中。量子力学计算表明，在吸附过程中存在从HAP到BMP-7基团的电子转移现象。这些发现表明，可以采用表面工程技术直接控制HAP表面的纹理，从而调节吸附在纳米尺度界面上的蛋白质的行为。
