Kepczynski Mariusz, Róg Tomasz
Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland.
Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101, Tampere, Finland; Department of Physics, Helsinki University, P.O. Box 64, FI 00014 Helsinki, Finland.
Biochim Biophys Acta. 2016 Oct;1858(10):2362-2379. doi: 10.1016/j.bbamem.2016.02.038. Epub 2016 Mar 2.
Synthetic lipids and surfactants that do not exist in biological systems have been used for the last few decades in both basic and applied science. The most notable applications for synthetic lipids and surfactants are drug delivery, gene transfection, as reporting molecules, and as support for structural lipid biology. In this review, we describe the potential of the synergistic combination of computational and experimental methodologies to study the behavior of synthetic lipids and surfactants embedded in lipid membranes and liposomes. We focused on select cases in which molecular dynamics simulations were used to complement experimental studies aiming to understand the structure and properties of new compounds at the atomistic level. We also describe cases in which molecular dynamics simulations were used to design new synthetic lipids and surfactants, as well as emerging fields for the application of these compounds. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.
在过去几十年里，生物系统中不存在的合成脂质和表面活性剂已被用于基础科学和应用科学领域。合成脂质和表面活性剂最显著的应用包括药物递送、基因转染、作为报告分子以及作为结构脂质生物学的支撑。在本综述中，我们描述了计算和实验方法协同结合用于研究嵌入脂质膜和脂质体中的合成脂质和表面活性剂行为的潜力。我们重点关注了一些案例，其中分子动力学模拟用于补充实验研究，旨在从原子水平理解新化合物的结构和性质。我们还描述了分子动力学模拟用于设计新的合成脂质和表面活性剂的案例，以及这些化合物应用的新兴领域。本文是由伊尔波·瓦图莱宁和托马什·罗格编辑的名为《生物模拟》的特刊的一部分。
