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Double Bilayers and Transmembrane Gradients: A Molecular Dynamics Study of a Highly Charged Peptide

机译:双层和跨膜梯度:高电荷肽的分子动力学研究。

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摘要

The position and extent of movement of a charged peptide within a membrane bilayer provides much controversy. In our study, we have examined the nature of the highly charged helix-turn-helix motif (S3b and S4) to address how a highly charged peptide is stabilized within a bilayer in the presence of various transmembrane electrical potentials. Our double-bilayer simulation results show how the variation of the salt concentrations between the inner and outer bath establishes a transmembrane potential. Our results also show that important features of the peptide affected by changes in electrical potential are the center of mass depth, the swivel/kink degrees of conformation, and the hydrogen-bonding patterns. As the voltage gradient across the bilayer increased, the center of mass of the peptide shifted in a direction toward the outer bath. The peptide also has a higher percent helical content and the swivel/kink conformation is more rigid for nonpolarized systems where no voltage drop occurred between salt baths. Our results also provide some suggestions for how this domain may be affected by environmental changes as part of the voltage sensor in a K-channel.
机译:带电荷的肽在膜双层内的位置和移动程度引起很大争议。在我们的研究中,我们检查了带高电荷的螺旋-转-螺旋基序(S3b和S4)的性质,以解决在各种跨膜电势存在的情况下,带高电荷的肽在双层中如何稳定。我们的双层模拟结果表明,内浴和外浴之间盐浓度的变化如何建立跨膜电位。我们的结果还表明,受电势变化影响的肽的重要特征是质量深度中心,构象的旋转/扭结度和氢键模式。随着跨双层的电压梯度增加,肽的质心向着外浴的方向移动。该肽还具有较高的螺旋百分含量,并且对于在盐浴之间未发生电压降的非极化系统,转环/纽结构象更为刚性。我们的研究结果还提供了一些建议,以作为K通道中电压传感器的一部分,环境变化如何影响该域。

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