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Molecular Dynamics Simulation of Protein Biosurfactants

机译：蛋白质生物表面活性剂的分子动力学模拟

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摘要

Surfaces and interfaces are ubiquitous in nature and are involved in many biological processes. Due to this, natural organisms have evolved a number of methods to control interfacial and surface properties. Many of these methods involve the use of specialised protein biosurfactants, which due to the competing demands of high surface activity, biocompatibility, and low solution aggregation may take structures that differ from the traditional head–tail structure of small molecule surfactants. As well as their biological functions, these proteins have also attracted interest for industrial applications, in areas including food technology, surface modification, and drug delivery. To understand the biological functions and technological applications of protein biosurfactants, it is necessary to have a molecular level description of their behaviour, in particular at surfaces and interfaces, for which molecular simulation is well suited to investigate. In this review, we will give an overview of simulation studies of a number of examples of protein biosurfactants (hydrophobins, surfactin, and ranaspumin). We will also outline some of the key challenges and future directions for molecular simulation in the investigation of protein biosurfactants and how this can help guide future developments.
机译：表面和界面本质上无处不在，并且涉及许多生物过程。因此，天然生物已经进化出许多控制界面和表面特性的方法。这些方法中有许多涉及使用专门的蛋白质生物表面活性剂，由于高表面活性，生物相容性和低溶液聚集的竞争需求，其结构可能与小分子表面活性剂的传统头尾结构不同。除了它们的生物学功能外，这些蛋白质还引起了工业应用的兴趣，包括食品技术，表面修饰和药物递送等领域。为了了解蛋白质生物表面活性剂的生物学功能和技术应用，有必要对其行为进行分子水平的描述，尤其是在表面和界面，分子模拟非常适合于对其进行研究。在这篇综述中，我们将概述许多蛋白质生物表面活性剂（疏水蛋白，表面活性素和雷纳菌素）的模拟研究。我们还将概述蛋白质生物表面活性剂研究中分子模拟的一些关键挑战和未来方向，以及这将如何帮助指导未来的发展。

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