Gram-negative bacteria are protected by a multicompartmental molecular architecture known as the cell envelope that contains two membranes and a thin cell wall. As the cell envelope controls influx and efflux of molecular species, in recent years both experimental and computational studies of such architectures have seen a resurgence due to the implications for antibiotic development. In this article we review recent progress in molecular simulations of bacterial membranes. We show that enormous progress has been made in terms of the lipidic and protein compositions of bacterial systems. The simulations have moved away from the traditional setup of one protein surrounded by a large patch of the same lipid type toward a more bio-logically representative viewpoint. Simulations with multiple cell envelope components are also emerging. We review some of the key method developments that have facilitated recent progress, discuss some current limitations, and offer a perspective on future directions.

中文翻译：

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革兰氏阴性细菌膜的分子模拟逐渐成熟。

革兰氏阴性细菌受到称为细胞包膜的多室分子结构的保护，该结构包含两个膜和一个薄的细胞壁。由于细胞包膜控制分子种类的流入和流出，近年来，由于对抗生素开发的影响，对这种结构的实验和计算研究都出现了复苏。在本文中，我们回顾了细菌膜分子模拟的最新进展。我们表明，在细菌系统的脂质和蛋白质组成方面已经取得了巨大的进步。模拟已从一种蛋白质的传统设置转变为一种具有更多生物学代表性的观点，传统的设置是将一种蛋白质包裹着相同脂质类型的大块蛋白质。也出现了具有多个细胞包膜成分的模拟。