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利用分子动力学模拟探索脂质双层的力学性质。

Exploration of lipid bilayer mechanical properties using molecular dynamics simulation.

机构信息

Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran.

Pharmaceutical Sciences Research Center, Health Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran.

出版信息

Arch Biochem Biophys. 2024 Nov;761:110151. doi: 10.1016/j.abb.2024.110151. Epub 2024 Sep 10.

Abstract

Important biological structures known for their exceptional mechanical qualities, lipid bilayers are essential to many cellular functions. Fluidity, elasticity, permeability, stiffness, tensile strength, compressibility, shear viscosity, line tension, and curvature elasticity are some of the fundamental characteristics affecting their behavior. The purpose of this review is to examine these characteristics in more detail by molecular dynamics simulation, elucidating their importance and the elements that lead to their appearance in lipid bilayers. Comprehending the mechanical characteristics of lipid bilayers is critical for creating medications, drug delivery systems, and biomaterials that interact with biological membranes because it allows one to understand how these materials respond to different stresses and deformations. The influence of mechanical characteristics on important lipid bilayer properties is examined in this review. The mechanical properties of lipid bilayers were clarified through the use of molecular dynamics simulation analysis techniques, including bilayer thickness, stress-strain analysis, lipid bilayer area compressibility, membrane bending rigidity, and time- or ensemble-averaged the area per lipid evaluation. We explain the significance of molecular dynamics simulation analysis methods, providing important new information about the stability and dynamic behavior of the bilayer. In the end, we hope to use molecular dynamics simulation to provide a comprehensive understanding of the mechanical properties and behavior of lipid bilayers, laying the groundwork for further studies and applications. Taken together, careful investigation of these mechanical aspects deepens our understanding of the adaptive capacities and functional roles of lipid bilayers in biological environments.

摘要

众所周知,脂质双层具有出色的机械性能,是许多细胞功能的基础。流动性、弹性、渗透性、刚性、拉伸强度、压缩性、剪切粘度、线张力和曲率弹性是影响其行为的一些基本特征。本综述的目的是通过分子动力学模拟更详细地研究这些特性,阐明它们的重要性以及导致它们在脂质双层中出现的因素。理解脂质双层的机械特性对于开发与生物膜相互作用的药物、药物输送系统和生物材料至关重要,因为它可以帮助人们了解这些材料如何对不同的应力和变形做出反应。本综述考察了机械特性对重要脂质双层性质的影响。通过使用分子动力学模拟分析技术,包括双层厚度、应力-应变分析、脂质双层面积压缩性、膜弯曲刚度和时间或总体平均每个脂质的面积评估,阐明了脂质双层的机械特性。我们解释了分子动力学模拟分析方法的意义,提供了关于双层稳定性和动态行为的重要新信息。最后,我们希望使用分子动力学模拟来全面了解脂质双层的机械性质和行为,为进一步的研究和应用奠定基础。总之,对这些机械方面的仔细研究加深了我们对脂质双层在生物环境中的适应能力和功能作用的理解。

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