论文标题
用分子动力学确定脂质膜的弹性参数：方法和理论方面的综述
Determination of Elastic Parameters of Lipid Membranes with Molecular Dynamics: A Review of Approaches and Theoretical Aspects
论文作者
论文摘要
脂质膜在生物体中丰富，它们构成了细胞及其细胞器的周围壳。在许多情况下，脂质膜的变形参与活细胞：融合和裂变，膜介导的膜夹杂物之间的相互作用，膜夹杂物之间的相互作用，脂质 - 蛋白质相互作用，毛孔形成等。在所有这些情况下，在所有这些情况下，脂质膜的弹性参数对于这些含量膜的弹性参数都很重要，这些参数对于这些膜的特征和特征的描述都很重要。现象。自从分子动力学（MD）的发展以来，已经提出了各种计算机方法来测定模拟脂质膜的弹性参数。这些MD方法允许考虑实验技术无法实现的细节，并代表了一个迅速发展的独特科学领域。这项工作对这些MD方法进行了审查，重点是理论方面。确定了两个主要的挑战：（i）从弹性理论连续描述到MD模拟的离散表示的过渡，以及（ii）确定脂质混合物的固有弹性参数，这是由于组成 - 外生成的弹性效果而复杂的。
Lipid membranes are abundant in living organisms, where they constitute a surrounding shell for cells and their organelles. There are many circumstances in which the deformations of lipid membranes are involved in living cells: fusion and fission, membrane-mediated interaction between membrane inclusions, lipid-protein interaction, formation of pores, etc. In all of these cases, elastic parameters of lipid membranes are important for the description of membrane deformations, as these parameters determine energy barriers and characteristic times of membrane-involved phenomena. Since the development of molecular dynamics (MD), a variety of in silico methods have been proposed for the determination of elastic parameters of simulated lipid membranes. These MD methods allow for the consideration of details unattainable in experimental techniques and represent a distinct scientific field, which is rapidly developing. This work provides a review of these MD approaches with a focus on theoretical aspects. Two main challenges are identified: (i) the ambiguity in the transition from the continuum description of elastic theories to the discrete representation of MD simulations, and (ii) the determination of intrinsic elastic parameters of lipid mixtures, which is complicated due to the composition-curvature coupling effect.
