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定向相互作用在广义杂多聚物可设计性中的作用。

The role of directional interactions in the designability of generalized heteropolymers.

机构信息

Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090, Vienna, Austria.

Rudolf Peierls Centre for Theoretical Physics, University of Oxford, 1 Keble Road, Oxford, UK.

出版信息

Sci Rep. 2017 Jul 10;7(1):4986. doi: 10.1038/s41598-017-04720-7.

Abstract

Heteropolymers are important examples of self-assembling systems. However, in the design of artificial heteropolymers the control over the single chain self-assembling properties does not reach that of the natural bio-polymers, and in particular proteins. Here, we introduce a sufficiency criterion to identify polymers that can be designed to adopt a predetermined structure and show that it is fulfilled by polymers made of monomers interacting through directional (anisotropic) interactions. The criterion is based on the appearance of a particular peak in the radial distribution function, that we show being a universal feature of all designable heteropolymers, as it is present also in natural proteins. Our criterion can be used to engineer new self-assembling modular polymers that will open new avenues for applications in materials science.

摘要

杂多聚合物是自组装系统的重要范例。然而,在人工杂多聚合物的设计中,对单链自组装性质的控制还无法达到对天然生物聚合物(尤其是蛋白质)的控制程度。在这里,我们引入了一个充分条件来识别可以被设计成采用预定结构的聚合物,并表明它可以被由通过定向(各向异性)相互作用相互作用的单体组成的聚合物满足。该判据基于径向分布函数中出现的一个特殊峰值,我们表明这是所有可设计杂多聚合物的一个普遍特征,因为它也存在于天然蛋白质中。我们的判据可用于设计新的自组装模块化聚合物,这将为材料科学中的应用开辟新的途径。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0bc/5504045/5ef0876eb3ce/41598_2017_4720_Fig1_HTML.jpg

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