ABSTRACT Azobenzene is one of the most commonly used photoresponsive molecules due to its light induced trans/cis transition, and it is widely used in many fields such as drug delivery. In this paper, we use molecular dynamics (MD) simulation to study the transport property of an azobenzene-containing membrane, DPPC/GlyAZOCns, which has been used for doxorubicin hydrochloride (DOX) delivery. We examine the sizes of channels that were opened by the cis- and trans-azobenzene, and the difference between them may be related to the release rate observed in the experiment. The channel diameter is dominated by an opening and blocking mechanism, which is caused by the rigidity of the molecules. The competition between the two mechanisms results in a favourable GlyAZOCn content and a favourable GlyAZOCn chain length for drug release, which is consistent with experiments. The radial distribution function (RDF) shows that there is a strong binding interaction between the GlyAZOCn molecules, which results in a microscopic phase separation between the DPPC and GlyAZOCns in conditions of high GlyAZOCn content.

中文翻译：

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含偶氮苯膜中药物递送的分子动力学模拟

摘要 偶氮苯由于其光诱导的反/顺跃迁是最常用的光响应分子之一，广泛应用于药物递送等许多领域。在本文中，我们使用分子动力学 (MD) 模拟来研究含偶氮苯膜 DPPC/GlyAZOCns 的传输特性，该膜已用于盐酸多柔比星 (DOX) 递送。我们检查了顺式和反式偶氮苯打开的通道的大小，它们之间的差异可能与实验中观察到的释放速率有关。通道直径由打开和阻塞机制决定，这是由分子的刚性引起的。两种机制之间的竞争导致有利的 GlyAZOCn 含量和有利的 GlyAZOCn 链长有利于药物释放，这与实验一致。径向分布函数 (RDF) 表明 GlyAZOCn 分子之间存在强结合相互作用，这导致 DPPC 和 GlyAZOCn 在高 GlyAZOCn 含量条件下发生微观相分离。