The cellular membrane constitutes one of the most fundamental compartments of a living cell, where key processes such as selective transport of material and exchange of information between the cell and its environment are mediated by proteins that are closely associated with the membrane. The heterogeneity of lipid composition of biological membranes and the effect of lipid molecules on the structure, dynamics, and function of membrane proteins are now widely recognized. Characterization of these functionally important lipid-protein interactions with experimental techniques is however still prohibitively challenging. Molecular dynamics (MD) simulations offer a powerful complementary approach with sufficient temporal and spatial resolutions to gain atomic-level structural information and energetics on lipid-protein interactions. In this review, we aim to provide a broad survey of MD simulations focusing on exploring lipid-protein interactions and characterizing lipid-modulated protein structure and dynamics that have been successful in providing novel insight into the mechanism of membrane protein function.

中文翻译：

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通过分子模拟表征脂质-蛋白质相互作用和脂质介导的膜蛋白功能调节。

细胞膜构成活细胞最基本的区室之一，其中材料的选择性运输和细胞与其环境之间的信息交换等关键过程是由与膜密切相关的蛋白质介导的。生物膜脂质组成的异质性以及脂质分子对膜蛋白的结构、动力学和功能的影响现已得到广泛认识。然而，用实验技术表征这些功能上重要的脂质-蛋白质相互作用仍然具有极大的挑战性。分子动力学（MD）模拟提供了一种强大的补充方法，具有足够的时间和空间分辨率，以获得有关脂质-蛋白质相互作用的原子级结构信息和能量学。在这篇综述中，我们的目标是对 MD 模拟进行广泛的调查，重点是探索脂质-蛋白质相互作用并表征脂质调节的蛋白质结构和动力学，这些研究已成功地为膜蛋白功能机制提供了新的见解。