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Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study.
The Journal of Membrane Biology ( IF 2.3 ) Pub Date : 2019-07-22 , DOI: 10.1007/s00232-019-00081-6
Muhammad Jan Akhunzada 1, 2 , Luca Sagresti 1, 3 , Andrea Catte 1, 2 , Nicholus Bhattacharjee 1, 2 , Tommaso D'Agostino 1 , Giuseppe Brancato 1, 2
Affiliation  

Fluorescent probes are widely employed to label lipids for the investigation of structural and dynamic properties of model and cell membranes through optical microscopy techniques. Although the effect of tagging a lipid with an organic dye is generally assumed to be negligible, optically modified lipids can nonetheless affect the local lipid structure and, in turn, the lipid lateral mobility. To better assess this potential issue, all-atom (MD) molecular dynamics simulations have been performed to study structural and dynamic effects in a model DOPC membrane in the presence of a standard Rhodamine B-labeled DOPE lipid (RHB) as a function of temperature, i.e., 293 K, 303 K, and 320 K. As the temperature is increased, we observe similar changes in the structural properties of both pure DOPC and RHB-DOPC lipid bilayers: an increase of the area per lipid, a reduction of the membrane thickness and a decrease of lipid order parameters. The partial density profile of the RHB headgroups and their orientation within the lipid bilayer confirm the amphiphilic nature of the RHB fluorescent moiety, which mainly partitions in the DOPC glycerol backbone region at each temperature. Moreover, at all temperatures, our results on lipid lateral diffusion support a non-neutral role of the dye with respect to the unlabeled lipid mobility, thus suggesting important implications for optical microscopy studies of lipid membranes.

中文翻译:

平面磷脂双层中染料标记脂质的结构和动力学的温度依赖性:计算研究。

荧光探针被广泛用于标记脂质,以通过光学显微镜技术研究模型和细胞膜的结构和动态特性。尽管通常认为用有机染料标记脂质的作用可以忽略不计,但是光学修饰的脂质仍然可以影响局部脂质结构,进而影响脂质的横向迁移率。为了更好地评估此潜在问题,已经进行了全原子(MD)分子动力学模拟,以研究在标准罗丹明B标记的DOPE脂质(RHB)存在下,模型DOPC膜中的结构和动力学效应与温度的关系。 ,即293 K,303 K和320K。随着温度的升高,我们观察到纯DOPC和RHB-DOPC脂质双层的结构性质都有相似的变化:每个脂质的面积增加,膜厚度减小和脂质有序参数降低。RHB头基的部分密度分布及其在脂质双层中的取向证实了RHB荧光部分的两亲性质,该两性主要在每个温度下都分布在DOPC甘油主链区域中。此外,在所有温度下,我们关于脂质横向扩散的结果都支持染料相对于未标记的脂质迁移率具有非中性作用,因此暗示了对脂质膜光学显微镜研究的重要意义。在每个温度下主要分布在DOPC甘油主链区域。此外,在所有温度下,我们关于脂质横向扩散的结果都支持染料相对于未标记的脂质迁移率具有非中性作用,因此暗示了对脂质膜光学显微镜研究的重要意义。在每个温度下主要分布在DOPC甘油主链区域。此外,在所有温度下,我们关于脂质横向扩散的结果都支持染料相对于未标记的脂质迁移率具有非中性作用,因此暗示了对脂质膜光学显微镜研究的重要意义。
更新日期:2019-11-01
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