Exploring the Design Rules for Efficient Membrane-Reshaping Nanostructures,Physical Review Letters

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Exploring the Design Rules for Efficient Membrane-Reshaping Nanostructures
Physical Review Letters ( IF 8.1 ) Pub Date : 2020-11-23 , DOI: 10.1103/physrevlett.125.228101
Joel C Forster _{1,

2,

3} , Johannes Krausser _{1,

2,

3} , Manish R Vuyyuru _{1,

2} , Buzz Baum _{2,

3} , Anđela Šarić _{1,

2,

3}

Affiliation

In this study, we investigate the role of the surface patterning of nanostructures for cell membrane reshaping. To accomplish this, we combine an evolutionary algorithm with coarse-grained molecular dynamics simulations and explore the solution space of ligand patterns on a nanoparticle that promote efficient and reliable cell uptake. Surprisingly, we find that in the regime of low ligand number the best-performing structures are characterized 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. Our approach reveals a set of nonintuitive design rules that can be used to inform artificial nanoparticle construction and the search for inhibitors of viral entry.

中文翻译：

探索高效膜重塑纳米结构的设计规则

在这项研究中，我们研究了纳米结构的表面图案在细胞膜重塑中的作用。为了实现这一目标，我们将进化算法与粗粒度分子动力学模拟相结合，并探索纳米粒子上的配体模式的解空间，以促进高效可靠的细胞摄取。令人惊讶的是，我们发现在低配体数量的情况下，性能最好的结构的特征是配体排列成长的一维链，形成颗粒表面的图案。我们表明，这些配体链为颗粒提供了高旋转自由度，并且降低了跨膜的自由能垒。我们的方法揭示了一组非直观的设计规则，可用于指导人工纳米粒子的构造和寻找病毒进入的抑制剂。

更新日期：2020-11-23

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