...
首页> 外文期刊>Physical chemistry chemical physics: PCCP >Reconstructing protein remodeled membranes in molecular detail from mesoscopic models
【24h】

Reconstructing protein remodeled membranes in molecular detail from mesoscopic models

机译:从介观模型的分子细节重建蛋白质重塑的膜

获取原文
获取原文并翻译 | 示例

摘要

We present a method for "inverse coarse graining," rebuilding a higher resolution model from a lower resolution one, in order to rebuild protein coats for remodeled membranes of complex topology. The specific case of membrane remodeling by N-BAR domain containing proteins is considered here, although the overall method is general and thus applicable to other membrane remodeling phenomena. Our approach begins with a previously developed, discretized mesoscopic continuum membrane model (EM2) which has been shown to capture the reticulated membrane topologies often observed for N-BAR/liposome systems by electron microscopy (EM). The information in the EM2 model-directions of the local curvatures and a low resolution sample of the membrane surface-is then used to construct a coarse-grained (CG) system with one site per lipid and 26 sites per protein. We demonstrate the approach on pieces of EM2 structures with three different topologies that have been observed by EM: A tubule, a "Y" junction, and a torus. We show that the approach leads to structures that are stable under subsequent constant temperature CG simulation, and end by considering the future application of the methodology as a hybrid approach that combines experimental information with computer modeling.
机译:我们提出了一种“逆粗纹”方法,从较低分辨率的模型重建高分辨率模型,以重建复杂拓扑结构的膜的蛋白涂层。尽管整体方法是通用的,因此可以适用于其他膜重塑现象,但此处考虑的是通过包含N-BAR域的蛋白质进行膜重塑的具体情况。我们的方法从先前开发的离散化介观连续膜模型(EM2)开始,该模型已显示出捕获电子显微镜(EM)经常观察到的N-BAR /脂质体系统的网状膜拓扑。然后使用EM2模型方向上的局部曲率和膜表面的低分辨率样本中的信息构建一个粗粒(CG)系统,每个脂质一个位点,每个蛋白质26个位点。我们演示了对具有EM观察到的三种不同拓扑结构的EM2结构片段的处理方法:微管,“ Y”形结和环面。我们表明,该方法导致结构在随后的恒温CG模拟下是稳定的,并且通过考虑该方法的未来应用作为结合了实验信息和计算机建模的混合方法而结束。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号