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Physical properties of phospholipids and integral proteins and their biofunctional roles in pulmonary surfactant from molecular dynamics simulation

机译：分子动力学模拟肺表面活性剂中磷脂和整体蛋白的物理性质及其生物抗蚀剂

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摘要

This work deals with a quantitative investigation of the physical properties of pulmonary surfactant near melting temperature. To this end, we make use of molecular dynamics simulations, using the MARTINI coarse-grained model, for determining the physical properties of the system, such as the potential energy, the specific heat, the microstructure, the diffusion laws, and the elastic properties of the surfactant. The microstructure is studied by computation of the radial-distribution-function upon varying the distance between constituents (lipid molecules or proteins). The diffusion phenomenon is investigated by determination of the mean-squared-displacement and the time dependent velocity-autocorrelation-function for various values of temperature. We show that the dynamics of lipids and proteins exhibit a subdiffusion regime (slow movement) due to the cage effect within pulmonary surfactant. From the obtained mean-squared-displacement, we get the values of the self-diffusion-coefficients and the anomalous exponents at different temperatures close to the melting temperature. For the mathematical description of the cage effect, we make use of the scale relations in terms of the waiting time probability distribution. The last study is concerned with determination of the dependence of the lateral stress upon the strain of pulmonary surfactant, which is found to be linear, and from which we deduce the lateral-elastic-modulus.
机译：该工作涉及定量研究熔融温度附近肺表面活性剂的物理性质。为此，我们利用Martini粗粒模型利用分子动力学模拟，用于确定系统的物理性质，例如势能，比热，微观结构，扩散规律和弹性性能表面活性剂。通过在改变成分（脂质分子或蛋白质）之间的距离时，通过计算微观结构来研究径向分布功能。通过测定平均平均位移和时间依赖性速度自相关 - 用于各种温度值的扩散现象来研究扩散现象。我们表明，由于肺表面活性剂内的笼效应，脂质和蛋白质的动态表现出低拐子状态（缓慢运动）。从获得的平均平方位移中，我们在靠近熔化温度的不同温度下获得自扩散系数和异常指数的值。对于笼效应的数学描述，我们在等待时间概率分布方面利用比例关系。最后研究关注的是确定的横向应力的在肺表面活性物质，其被发现是线性的，并从其中推导出的横向弹性模量的应变依赖性的。

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  • 来源
    《RSC Advances》 |2020年第14期|共12页
  • 作者

    Hadrioui Nourddine; Lemaalem Mohammed; Derouiche Abdelali; Ridouane Hamid;

  • 作者单位

    Hassan II Univ Lab Phys Polymeres &

    Phenomenes Crit Sci Fac Ben MSik POB 7955 Casablanca Morocco;

    Hassan II Univ Lab Phys Polymeres &

    Phenomenes Crit Sci Fac Ben MSik POB 7955 Casablanca Morocco;

    Hassan II Univ Lab Phys Polymeres &

    Phenomenes Crit Sci Fac Ben MSik POB 7955 Casablanca Morocco;

    Hassan II Univ Lab Phys Polymeres &

    Phenomenes Crit Sci Fac Ben MSik POB 7955 Casablanca Morocco;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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