A DFT study of structure and stability of pleated and rippled cross‐β sheets with hydrophobic sidechains,Biopolymers

当前位置： X-MOL 学术 › Biopolymers › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A DFT study of structure and stability of pleated and rippled cross‐β sheets with hydrophobic sidechains
Biopolymers ( IF 3.2 ) Pub Date : 2020-08-01 , DOI: 10.1002/bip.23391
Jevgenij A Raskatov ₁

Affiliation

The rippled cross‐β 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‐β 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‐β frameworks. It is hoped that this study will help stimulate the development of a predictive, general framework to enable rational design of rippled cross‐β sheets in the future.

中文翻译：

具有疏水侧链的褶皱和波纹交叉β片的结构和稳定性的DFT研究

波纹交叉β片是一种拓扑结构，其中镜像肽以交替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迅速发展。Schneider、Nilsson 和 Raskatov 实验室的实验已经独立地显示了不同大小的易聚集肽的多种外消旋混合物，以有利于褶皱形貌上的波纹。然而，缺乏系统的 ab initio 研究，该领域尚未制定规则，可以从第一原则设计新的波纹交叉 β 框架。在这里，对一组模型系统进行了 DFT 计算，旨在开始了解庞大的疏水侧链对褶皱和波纹交叉 β 框架形成的影响。

更新日期：2020-08-01

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11