Fei Xiao, Longfei Luo, Xin Liu, Ajasja Ljubetič, Nengzhi Jin, Roman Jerala* and Guang Hu*,
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引用次数: 0
Abstract
Coiled-coil protein origami (CCPO) is a modular strategy for the de novo design of polypeptide nanostructures. It represents a type of modular design based on pairwise-interacting coiled-coil (CC) units with a single-chain protein programmed to fold into a polyhedral cage. However, the mechanisms underlying the self-assembly of the protein tetrahedron are still not fully understood. In the present study, 18 CCPO cages with three different topologies were modeled in silico. Then, molecular dynamics simulations and CC parameters were calculated to characterize the dynamic properties of protein tetrahedral cages at both the local and global levels. Furthermore, a deformed CC unit was redesigned, and the stability of the new cage was significantly improved.
盘绕线圈蛋白折纸（CCPO）是一种全新设计多肽纳米结构的模块化策略。它是一种基于成对相互作用的盘绕线圈（CC）单元的模块化设计，单链蛋白质可按程序折叠成多面体笼。然而，人们对蛋白质四面体的自组装机制仍不完全了解。在本研究中，对 18 个具有三种不同拓扑结构的 CCPO 笼进行了硅学建模。然后，通过分子动力学模拟和 CC 参数的计算，在局部和全局水平上描述了蛋白质四面体笼的动态特性。此外，还重新设计了一个变形的 CC 单元，并显著提高了新笼子的稳定性。
期刊介绍：
An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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