Molecular conformation and solvation of oligo(ethylene glycol)-terminated self-assembled monolayers and their resistance to protein adsorption
Molecular conformation and solvation of oligo(ethylene glycol)-terminated self-assembled monolayers and their resistance to protein adsorption
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DOI：
10.1021/jp9716952
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发表时间：
1997-11-20
影响因子：
3.3
通讯作者：
Grunze, M
中科院分区：
文献类型：
--
作者：
Wang, RLC;Kreuzer, HJ;Grunze, M
用从头算方法研究了低聚乙二醇(OEG)端基烷基硫酸酯自组装单分子膜(SAM)与水的相互作用，确定了分子构象对水分子团簇的稳定性和密度分布的影响。我们发现，OEG部分的两亲性行为取决于它们的分子构象，吸附水的能量主要由静电相互作用决定。螺旋OEG的SAM表面为水成核提供了模板，而水在平面OEG链表面不稳定。这些结果表明，OEG终止的自组装单分子膜的蛋白质抗性是界面水层稳定性的结果，界面水层阻止了表面和蛋白质之间的直接接触。
We study the interaction of water with oligo(ethylene glycol) (OEG)-terminated alkane thiolate self-assembled monolayers (SAMs) in the helical and the planar ''all-trans'' form with ab initio methods to determine the stability and density distribution in water clusters as a function of molecular conformation. We find that the amphiphilic behavior of the OEG moieties depends on their molecular conformation and that the energetics of water adsorption is dominated by electrostatic interactions. The SAM surface of helical OEG provides a template for water nucleation, whereas water is not stable on a surface of planar OEG strands. These results suggest that protein resistance of OEG-terminated self-assembled monolayers is a consequence of the stability of the interfacial water layer, which prevents direct contact between the surface and the protein.