Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface
Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface
复制标题
蛋白质 GB1 在聚苯乙烯纳米粒子表面耦合吸附和解折叠的原子模拟
DOI：
10.1007/s11433-017-9124-3
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Jian Zhang
中科院分区：
文献类型：
--
作者：
HuiFang Xiao;Jian Zhang
了解蛋白质在纳米颗粒表面的吸附/解吸过程对于开发涉及生物材料的新的纳米技术是重要的；然而，关于这些过程以及同时蛋白质构象变化的原子分辨率图是缺失的。在这里，我们报道了蛋白质GB1在聚苯乙烯纳米颗粒表面的吸附。用原子分子动力学模拟。在元动力学的推动下，我们探索了相关的相空间，并确定了三种蛋白质状态，每一种状态都涉及到吸附和解吸模式。我们还研究了GB1在吸附过程中二级结构和三级结构的变化，以及不同吸附阶段蛋白质与表面的主要相互作用。模拟得到的结果比前人的结果更充分、更完整。我们认为，与前人的模型相比，本文提出的模型是一个更好地理解和解释实验结果的理论模型。
Understanding the processes of protein adsorption/desorption on nanoparticles’ surfaces is important for the development of new.nanotechnology involving biomaterials; however, an atomistic resolution picture for these processes and for the simultaneous.protein conformational change is missing. Here, we report the adsorption of protein GB1 on a polystyrene nanoparticle surface.using atomistic molecular dynamic simulations. Enabled by metadynamics, we explored the relevant phase space and identified.three protein states, each involving both the adsorbed and desorbed modes. We also studied the change of the secondary and.tertiary structures of GB1 during adsorption and the dominant interactions between the protein and surface in different adsorption.stages. The results we obtained from simulation were found to be more adequate and complete than the previous one. We believe.the model presented in this paper, in comparison with the previous ones, is a better theoretical model to understand and explain.the experimental results.