ADFTstudy of structure and stability of pleated and rippled cross-β sheets with hydrophobic sidechains
ADFTstudy of structure and stability of pleated and rippled cross-β sheets with hydrophobic sidechains
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DOI：
10.1002/bip.23391
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发表时间：
2020-08-01
期刊：
影响因子：
2.9
通讯作者：
Raskatov, Jevgenij A.
中科院分区：
文献类型：
--
作者：
Raskatov, Jevgenij A.
波纹交叉β片层是一种拓扑结构，其中镜像肽以交替的手性排列成周期性的二维网络，作为材料和生物医学应用的新设计原理正在蓬勃发展。Schneider、Nilsson和Raskatov实验室的实验已经独立地显示了不同大小的易于聚集的肽的多种外消旋混合物，以有利于褶皱地形上的波纹。然而，缺乏系统的从头开始研究，该领域尚未制定规则，使新的涟漪交叉beta框架的设计从第一原则。在此，对一组模型系统进行DFT计算，设计该模型系统以开始理解庞大的疏水侧链对褶皱和波纹交叉β框架形成的影响。希望这项研究将有助于刺激预测性的一般框架的发展，以便在未来合理设计波纹交叉β折叠。
The rippled cross-beta sheet, a topography, in which mirror-image peptides are arranged with alternating chirality into a periodic two-dimensional network, is burgeoning as a new design principle for materials and biomedical applications. Experiments by the Schneider, Nilsson, and Raskatov labs have independently shown diverse racemic mixtures of aggregation-prone peptide of different sizes to favor the rippled over the pleated topography. Yet, systematic ab initio studies are lacking, and the field is yet to develop rules that would enable the design of new rippled cross-beta frameworks from first principles. Here, DFT calculations were performed on a set of model systems, designed to begin understanding the impact that bulky, hydrophobic sidechains have upon the formation of pleated and rippled cross-beta frameworks. It is hoped that this study will help stimulate the development of a predictive, general framework to enable rational design of rippled cross-beta sheets in the future.