Lipkin Richard, Lazaridis Themis
Department of Chemistry, City College of New York, 160 Convent Avenue, New York, NY 10031, USA.
Graduate Program in Chemistry, The Graduate Center, City University of New York, 365 Fifth Avenue, New York, NY 10016, USA.
Philos Trans R Soc Lond B Biol Sci. 2017 Aug 5;372(1726). doi: 10.1098/rstb.2016.0219.
A variety of peptides induce pores in biological membranes; the most common ones are naturally produced antimicrobial peptides (AMPs), which are small, usually cationic, and defend diverse organisms against biological threats. Because it is not possible to observe these pores directly on a molecular scale, the structure of AMP-induced pores and the exact sequence of steps leading to their formation remain uncertain. Hence, these questions have been investigated via molecular modelling. In this article, we review computational studies of AMP pore formation using all-atom, coarse-grained, and implicit solvent models; evaluate the results obtained and suggest future research directions to further elucidate the pore formation mechanism of AMPs.This article is part of the themed issue 'Membrane pores: from structure and assembly, to medicine and technology'.
多种肽可在生物膜上诱导形成孔道；其中最常见的是天然产生的抗菌肽（AMPs），它们体积小，通常带正电荷，能保护多种生物体抵御生物威胁。由于无法在分子尺度上直接观察到这些孔道，AMPs诱导形成的孔道结构以及导致其形成的确切步骤顺序仍不明确。因此，人们通过分子建模对这些问题进行了研究。在本文中，我们综述了使用全原子、粗粒度和隐式溶剂模型对AMPs孔道形成的计算研究；评估了所得结果，并提出了未来的研究方向，以进一步阐明AMPs的孔道形成机制。本文是主题为“膜孔：从结构与组装到医学与技术”的特刊的一部分。
