...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >A quantitative coarse-grain model for lipid bilayers
【24h】

A quantitative coarse-grain model for lipid bilayers

机译：脂质双层的定量粗粒模型

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A simplified particle-based computer model for hydrated phospholipid bilayers has been developed and applied to quantitatively predict the major physical features of fluid-phase biomembranes. Compared with available coarse-grain methods, three novel aspects are introduced. First, the main electrostatic features of the system are incorporated explicitly via charges and dipoles. Second, water is accurately (yet efficiently) described, on an individual level, by the soft sticky dipole model. Third, hydrocarbon tails are modeled using the anisotropic Gay-Berne potential. Simulations are conducted by rigid-body molecular dynamics. Our technique proves 2 orders of magnitude less demanding of computational resources than traditional atomic-level methodology. Self-assembled bilayers quantitatively reproduce experimental observables such as electron density, compressibility moduli, dipole potential, lipid diffusion, and water permeability. The lateral pressure profile has been calculated, along with the elastic curvature constants of the Helfrich expression for the membrane bending energy; results are consistent with experimental estimates and atomic-level simulation data. Several of the results presented have been obtained for the first time using a coarse-grain method. Our model is also directly compatible with atomic-level force fields, allowing mixed systems to be simulated in a multiscale fashion.
机译：已开发出一种简化的基于粒子的水合磷脂双层分子计算机模型，并将其用于定量预测液相生物膜的主要物理特征。与可用的粗粒度方法相比，介绍了三个新颖的方面。首先，通过电荷和偶极子明确地并入了系统的主要静电特性。其次，通过软粘性偶极子模型在单个级别上准确（但高效）地描述了水。第三，使用各向异性盖伊-伯恩势对碳氢化合物尾部进行建模。模拟是通过刚体分子动力学进行的。与传统的原子级方法相比，我们的技术证明对计算资源的需求减少了两个数量级。自组装双层可定量再现实验可观察到的东西，例如电子密度，可压缩模量，偶极电势，脂质扩散和水渗透性。已经计算了横向压力分布，以及针对薄膜弯曲能量的Helfrich表达式的弹性曲率常数。结果与实验估计和原子级模拟数据一致。首次使用粗粒度方法获得了所提出的几种结果。我们的模型还与原子级力场直接兼容，从而可以以多尺度方式模拟混合系统。

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