带有多尾的新型嵌段共聚物的脂质囊泡自组装的粗粒模拟,Soft Matter

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带有多尾的新型嵌段共聚物的脂质囊泡自组装的粗粒模拟
Soft Matter ( IF 2.9 ) Pub Date : 2021-1-27 , DOI: 10.1039/d0sm01898h
Alexander Kantardjiev ₁

Affiliation

为了了解共聚物结构和浓度对囊泡自组装和稳定性的影响，我们进行了一系列粗粒化分子动力学脂质体-共聚物模拟，研究了共聚物浓度的不同程度。对于一种特殊情况，已成功地根据实验NMR结果验证了分子动力学模拟数据，从而增强了模拟方法的可信度。这项研究的重点是基于环氧乙烷（EO）链和模拟脂尾的脂族双链短嵌段的新型有前途的共聚物。脂质模拟单元基于1,3-二十二烷氧基-2-缩水甘油基甘油（DDGG）和1,3-二十二烷氧基丙烷-2-醇（DDP）。进行的模拟表明，多种脂质锚定共聚物导致稳定的杂化脂质体形成。单脂质轴承可能会产生相对较小的环氧乙烷链的脂质体稳定潜能，但与更长的基于EO的部分结合使用时可能会失败。在某些情况下，理论证据与实验NMR观察的一致性为该方法在确定控制脂质体-聚合物稳定性的因素方面的相关性提供了信心，这具有根本和实际意义。

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Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability. For one particular case molecular dynamics simulation data was successfully verified against experimental NMR results enhancing the credulity in the simulation methodology. The study focused on a new class of promising copolymers based on ethylene oxide (EO) chains and short blocks of aliphatic double chains that mimic lipid tails. The lipid mimetic units are based on 1,3-didodecyloxy-2-glycidylglycerol (DDGG) and 1,3-didodecyloxy-propane-2-ol (DDP). The conducted simulations indicate that multiple lipid anchor-bearing copolymers lead to stable hybrid liposome formations. Single lipid bearing might incur liposome-stabilizing potential for relatively small ethylene oxide chains but fails dramatically in combination with a longer EO-based moiety. The consistency of the theoretical evidence with experimental NMR observation for certain cases provides confidence for the relevance of the methodology in eliciting the factors governing liposome-polymer stability which is of fundamental and practical significance.

更新日期：2021-02-03

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