Departments of Biological Sciences and Bioengineering, Lehigh University, Bethlehem, Pennsylvania 18015, USA; email:
School of Computational Sciences, Korea Institute for Advanced Study, Seoul 02455, Republic of Korea.
Annu Rev Phys Chem. 2020 Apr 20;71:171-188. doi: 10.1146/annurev-physchem-103019-033434. Epub 2020 Feb 18.
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.
革兰氏阴性菌受到一种称为细胞包膜的多隔室分子结构的保护，该结构包含两层膜和一层薄的细胞壁。由于细胞包膜控制着分子物质的内外流，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再次兴起。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展。模拟已经从传统的设置（一个蛋白质被同一种脂质类型的大斑块包围）转变为更具生物学代表性的观点。具有多个细胞包膜成分的模拟也正在出现。我们回顾了一些促进近期进展的关键方法发展，讨论了一些当前的局限性，并对未来的方向提出了看法。
