液胞的物理穩定性對於新型之藥物或DNA的陰陽離子液胞（catanionic vesicle）載體開發非常重要，為能了解陰陽離子液胞的穩定機制，本研究探討包括雙鏈陽離子型界面活性劑雙烷基二甲基溴化銨（dialkyldimethylammonium bromide, DXDAB）和膽固醇之添加物，對於離子對雙親分子（ion pair amphiphile）hexadecyltrimethylammonium-dodecylsulfate（HTMA-DS）之陰陽離子雙層膜中分子排列特性的影響。首先使用Langmuir單分子層法和反射－吸收式紅外光譜法（infrared reflection-absorption spectroscopy, IRRAS）探究仿陰陽離子雙層膜之外膜的界面行為，然後藉由分子動力學模擬分析雙層膜內的微結構。在分子動力學模擬中，添加物採用雙鏈陽離子型界面活性劑雙十四烷基二甲基氯化銨（ditetradecyldimethylammonium chloride, DTDAC）。
對HTMA-DS/DXDAB混合雙層膜而言，DXDA+會取代HTMA-DS中的HTMA+，而其程度取決於DXDAB的碳鏈長度。此外，三鏈DXDA-DS的形成能調節雙層膜內分子的排列／交互作用，因而增進液胞的物理穩定性。對HTMA-DS/CHOL和HTMA-DS/DTDAC/CHOL雙層膜而言，膽固醇的存在會促使雙層膜凝縮，並提升鄰近碳氫鏈的規則性。然而膽固醇在雙層膜極性區造成的間隙與在非極性區產生的空隙，導致碳氫鏈構形的不規則。在高膽固醇含量下，導致的構形不規則效應會蓋過凝縮效應，造成在堅硬雙層膜上觀察到的不規則效應。此外，膽固醇存在於HTMA-DS/DTDAC雙層膜中會增加帶電頭基間的距離，並降低對離子在雙層膜表面上的結合，這可以解釋膽固醇所造成之陰陽離子液胞帶電特性的提升。

Physical stability of vesicle is very important for the development of catanionic vesicles as novel drug or DNA carriers. To understand the stabilization mechanism for catanionic vesicles, the effects of additives including double-tailed cationic surfactants, dialkyldimethylammonium bromide (DXDAB), and cholesterol (CHOL) on the molecular packing characteristic of the catanionic bilayer of an ion pair amphiphile, hexadecyltrimethylammonium-dodecylsulfate (HTMA-DS), were investigated. The interfacial behavior of the mimic outer layers of the catanionic bilayers was explored with the Langmuir monolayer approach and infrared reflection-absorption spectroscopy (IRRAS) first. The microscopic structures of the bilayers were then analyzed through molecular dynamics simulation, in which a double-tailed cationic surfactant, ditetradecyldimethylammonium chloride (DTDAC), was adopted as the additive.
For the mixed HTMA-DS/DXDAB bilayers, DXDA+ would displace HTMA+ from HTMA-DS with the extent depending on the hydrocarbon chain length of DXDAB. In addition, the formation of triple-chained DXDA-DS could adjust the molecular packing/interaction of the bilayers, thus improving the physical stability of the vesicles. For the HTMA-DS/CHOL and HTMA-DS/DTDAC/CHOL bilayers, the presence of CHOL could promote the bilayer condensation and enhance the order of neighboring hydrocarbon chains. However, CHOL-induced space in the polar region and void in the nonpolar region of the bilayers caused a conformational disorder of the hydrocarbon chains. With high CHOL contents, the conformational disorder effect would overwhelm the condensing effect, resulting in the apparent disordering effect on the rigid bilayers. Furthermore, the presence of CHOL in the HTMA-DS/DTDAC bilayer would increase the distance between the charged head groups and decrease the counterion binding on the bilayer surface, which could explain the CHOL-enhanced charge character of the catanionic vesicle.

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