Molecular Condensate in a Membrane: A Tugging Game between Hydrophobicity and Polarity with Its Biological Significance
Molecular Condensate in a Membrane: A Tugging Game between Hydrophobicity and Polarity with Its Biological Significance
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膜中的分子凝聚态：疏水性和极性之间的拉扯游戏及其生物学意义
DOI：
10.1021/acs.langmuir.2c00876
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发表时间：
2022
期刊：
影响因子：
3.9
通讯作者：
Im, Wonpil
中科院分区：
文献类型：
--
作者：
Feng, Shasha;Kong, Lingyang;Gee, Stephen;Im, Wonpil
脂质自组织和脂质-水界面已成为物理化学和生物学十字路口日益重要的课题。一些中性脂质可以进入生物膜并发挥重要的生物学作用。在本研究中，我们使用全原子分子动力学模拟来剖析中性脂质的分配、聚集、翻转和调节，包括（i）甲基萘醌/甲基萘醌、（ii）泛醌/泛醇和（iii）三酰基甘油。这些分子的分配是由头基亲水性和酰基链疏水性以及脂质形状之间的平衡力驱动的。然后，我们讨论该领域中出现的问题，分享我们自己的观点，并提到 CHARMM-GUI 膜建模平台的开发，该平台可以对这些问题进行进一步的计算研究。
Lipid self-organization and lipid–water interfaces have been an increasingly important topic positioned at the crossroads of physical chemistry and biology. Some neutral lipids can partition into the biomembrane and play an important biological role. In this study, we have used all-atom molecular dynamics simulations to dissect the partition, aggregation, flip-flop, and modulation of neutral lipids including (i) menaquinone/menaquinol, (ii) ubiquinone/ubiquinol, and (iii) triacylglycerol. The partitioning of these molecules is driven by the balancing force between headgroup hydrophilicity and acyl chain hydrophobicity as well as the lipid shapes. We then discuss the emerging questions in this area, share our own perspectives, and mention the development of the CHARMM-GUI membrane modeling platform, which enables further computational investigations into those questions.