The synthetic function‐spacer‐lipid (FSL) amphiphile biotin‐CMG‐DOPE is widely used for delicate ligation of living cells with biotin residues under physiological conditions. Since this molecule has an “apolar‐polar‐hydrophobic” gemini structure, the supramolecular organization is expected to differ significantly from the classical micelle. Its organization is investigated with experimental methods and molecular dynamics simulations (MDS). Although the linear length of a single biotin‐CMG‐DOPE molecule is 9.5 nm, the size of the dominant supramer globule is only 14.6 nm. Investigations found that while the DOPE tails form a hydrophobic core, the polar CMG spacer folds back upon itself and predominantly places the biotin reside inside the globule or planar layer. MDS demonstrates that <10 % of biotin residues on the highly water dispersible globules and only 1 % of biotin residues in layer coatings are in an linear conformation and exposing biotin into the aqueous medium. This explains why in biotin‐CMG‐DOPE apolar biotin residues both in water dispersible globules and coatings on solid surfaces are still capable of interacting with streptavidin.

中文翻译：

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由两亲物生物素-CMG-DOPE 形成的超聚体的结构。

合成的功能-间隔基-脂质 (FSL) 两亲物生物素-CMG-DOPE 广泛用于生理条件下活细胞与生物素残基的精细连接。由于该分子具有“非极性-极性-疏水”双子结构，因此超分子组织预计将与经典胶束显着不同。通过实验方法和分子动力学模拟（MDS）对其组织进行了研究。尽管单个生物素-CMG-DOPE分子的线性长度为9.5 nm，但主要超分子球的尺寸仅为14.6 nm。研究发现，虽然 DOPE 尾部形成疏水核心，但极性 CMG 间隔基会自行折叠，并将生物素主要放置在球状或平面层内。MDS 表明，高度水分散性小球上的生物素残留物<10%，层涂层中只有 1% 的生物素残留物呈线性构象，并将生物素暴露于水性介质中。这解释了为什么在生物素-CMG-DOPE中，水分散性小球和固体表面涂层中的非极性生物素残留物仍然能够与链霉亲和素相互作用。