Designing membrane-reshaping nanostructures through artificial evolution
Designing membrane-reshaping nanostructures through artificial evolution
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DOI：
10.1101/2020.02.27.968149
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发表时间：
2020-02
期刊：
影响因子：
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通讯作者：
Joel C. Forster;J. Krausser;Manish R. Vuyyuru;B. Baum;A. Šarić
中科院分区：
文献类型：
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作者：
Joel C. Forster;J. Krausser;Manish R. Vuyyuru;B. Baum;A. Šarić
在本文中，我们联合收割机结合自然进化的规则与分子动力学模拟设计一个纳米结构与所需的功能。我们将此方案应用于配体覆盖的纳米颗粒的情况下，并发展配体模式，促进有效的细胞摄取。令人惊讶的是，我们发现，在低配位体数的制度，最合适的结构的特征是配位体排列成长的一维链，图案的颗粒表面。我们发现，这些链的配体提供粒子具有高的旋转自由度，它们降低膜穿越的自由能垒。这证明了人工进化识别非直观设计规则的有效性，并揭示了一种新的设计原理，可用于告知人工纳米颗粒的构建和寻找病毒进入的抑制剂。
In this paper we combine the rules of natural evolution with molecular dynamics simulations to design a nanostructure with a desired function. We apply this scheme to the case of a ligand-covered nanoparticle and evolve ligand patterns that promote efficient cell uptake. Surprisingly, we find that in the regime of low ligand number the fittest structures are characterised by ligands arranged into long one-dimensional chains that pattern the surface of the particle. We show that these chains of ligands provide particles with high rotational freedom and they lower the free energy barrier for membrane crossing. This demonstrates the efficacy of artificial evolution to identify non-intuitive design rules and reveals a new principle of design that can be used to inform artificial nanoparticle construction and the search for inhibitors of viral entry.