Protein adsorption on polymer surfaces: calculation of adsorption energies.
Protein adsorption on polymer surfaces: calculation of adsorption energies.
复制标题
聚合物表面上的蛋白质吸附：吸附能的计算。
DOI：
10.1163/156856289x00136
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
Park,K
中科院分区：
文献类型：
--
作者：
Lu,DR;Park,K
为了了解蛋白质在固液界面的吸附机理，我们通过计算机模拟方法计算了蛋白质与聚合物表面的相互作用势能。研究了溶菌酶、胰蛋白酶、免疫球蛋白Fab和血红蛋白等四种蛋白在五种聚合物表面的吸附。用于计算的模型聚合物有聚苯乙烯、聚乙烯、聚丙烯、聚甲基丙烯酸羟乙酯和聚乙烯醇。模拟了蛋白质在聚合物表面的所有可能取向，并计算了蛋白质吸附初始接触阶段相应的相互作用能。在相互作用能的计算中，由于理论处理困难，疏水相互作用没有得到明确的处理。结果表明，相互作用能与蛋白质在聚合物表面的取向有关。能量变化范围为- 850 ~ + 600 kJ/mol，平均约为- 155 kJ/mol。相互作用能也依赖于聚合物的类型。四种蛋白质与聚乙烯醇的平均相互作用能均低于与其他聚合物的平均相互作用能。相互作用能与蛋白质大小无关。结果表明，分散吸引在中性聚合物表面对蛋白质的吸附中起主要作用。
In an attempt to understand the mechanisms of protein adsorption at the solid-liquid interface, we have calculated the interaction potential energy between the protein and the polymer surface by a computer simulation approach. The adsorption of four proteins-lysozyme, trypsin, immunoglobulin Fab, and hemoglobin-on five polymer surfaces was examined. The model polymers used for the calculation were polystyrene, polyethylene, polypropylene, poly(hydroxyethyl methacrylate), and poly(vinyl alcohol). All possible orientations of the protein on the polymer surfaces were simulated and the corresponding interaction energies for the initial contact stage of protein adsorption were calculated. In the calculation of interaction energies, the hydrophobic interaction was not treated explicitly owing to the difficulty in the theoretical treatment. The results showed that the interaction energy was dependent on the orientation of the protein on the polymer surfaces. The energy varied from - 850 to + 600 kJ/mol with an average of about - 155 kJ/mol. The interaction energy was also dependent on the type of polymer. The average interaction energies of the four proteins with poly(vinyl alcohol) were always lower than those with the other polymers. The interaction energy was not dependent on the protein size. It was found that the dispersion attraction played the major role in protein adsorption on neutral polymer surfaces.