Faller Roland
Department of Chemical Engineering & Materials Science, University of California-Davis, Davis, CA 95616, USA.
Biochim Biophys Acta. 2016 Oct;1858(10):2353-2361. doi: 10.1016/j.bbamem.2016.02.014. Epub 2016 Feb 15.
In this review a number of Molecular Dynamics simulation studies are discussed which focus on the understanding of the behavior of lipid probes in biomembranes. Experiments often use specialized probe moieties or molecules to report on the behavior of a membrane and try to gain information on the membrane as a whole from the probe lipids as these probes are the only things an experiment sees. Probes can be used to make NMR, EPR and fluorescence accessible to the membrane and use fluorescent or spin-active moieties for this purpose. Clearly membranes with and without probes are not identical which makes it worthwhile to elucidate the differences between them with detailed atomistic simulations. In almost all cases these differences are confined to the local neighborhood of the probe molecules which are sparsely used and generally present as single molecules. In general, the behavior of the bulk membrane lipids can be qualitatively understood from the probes but in most cases their properties cannot be directly quantitatively deduced from the probe behavior. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.
在本综述中，讨论了一些分子动力学模拟研究，这些研究专注于理解脂质探针在生物膜中的行为。实验通常使用专门的探针部分或分子来报告膜的行为，并试图从探针脂质中获取关于整个膜的信息，因为这些探针是实验中唯一能观察到的东西。探针可用于使膜能够进行核磁共振（NMR）、电子顺磁共振（EPR）和荧光检测，并为此使用荧光或自旋活性部分。显然，有探针和没有探针的膜并不相同，这使得通过详细的原子模拟来阐明它们之间的差异是值得的。在几乎所有情况下，这些差异都局限于探针分子的局部邻域，探针使用较少且通常以单分子形式存在。一般来说， bulk膜脂质的行为可以从探针中定性地理解，但在大多数情况下，它们的性质不能直接从探针行为中定量推导出来。本文是由伊尔波·瓦图莱宁（Ilpo Vattulainen）和托马什·罗格（Tomasz Róg）编辑的名为《生物模拟》的特刊的一部分。
