Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes.
Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes.
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DOI：
10.1002/cphc.201800386
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发表时间：
2018-09-05
期刊：
影响因子：
--
通讯作者：
Oganesyan VS
中科院分区：
文献类型：
--
作者：
Catte A;White GF;Wilson MR;Oganesyan VS
许多生物物理技术，现在被带到承担膜的研究，电子顺磁共振（EPR）的氮氧化物自旋探针是第一个提供信息的流动性和有序的脂质膜。在这里，我们报告的第一个预测的变温EPR光谱模型脂双层的存在和不存在胆固醇的大规模全原子分子动力学（MD）模拟的结果。三种类型的结构不同的自旋探针，以研究不同的部分的双层。我们的研究结果表明，非常好的协议与实验，从而证实了最新的脂质力场的准确性。模拟的原子分辨率允许解释分子运动和相互作用对敏感EPR线形状的影响。直接与间接的影响，胆固醇的自旋探针的动力学进行了分析。考虑到脂质双层结构组织的复杂性，使用组合MD-EPR模拟方法的优势是双重的。首先，直接从实际磷脂结构的MD轨迹预测EPR线形允许明确的解释EPR谱的生物膜在复杂的运动。其次，这种方法为生物膜研究中采用的最新MD模拟模型提供了最终的测试平台，这是目前引起极大关注的一个领域。
Of the many biophysical techniques now being brought to bear on studies of membranes, electron paramagnetic resonance (EPR) of nitroxide spin probes was the first to provide information about both mobility and ordering in lipid membranes. Here, we report the first prediction of variable temperature EPR spectra of model lipid bilayers in the presence and absence of cholesterol from the results of large scale fully atomistic molecular dynamics (MD) simulations. Three types of structurally different spin probes were employed in order to study different parts of the bilayer. Our results demonstrate very good agreement with experiment and thus confirm the accuracy of the latest lipid force fields. The atomic resolution of the simulations allows the interpretation of the molecular motions and interactions in terms of their impact on the sensitive EPR line shapes. Direct versus indirect effects of cholesterol on the dynamics of spin probes are analysed. Given the complexity of structural organisation in lipid bilayers, the advantage of using a combined MD‐EPR simulation approach is two‐fold. Firstly, prediction of EPR line shapes directly from MD trajectories of actual phospholipid structures allows unambiguous interpretation of EPR spectra of biological membranes in terms of complex motions. Secondly, such an approach provides an ultimate test bed for the up‐to‐date MD simulation models employed in the studies of biological membranes, an area that currently attracts great attention.
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