Exploring chemical space and structural diversity of supramolecular peptide materials

Mengyue Zhu, Jing Chen, Yiyang Lin
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Abstract

Searching chemical space and expanding the structural diversity of supramolecular self-assembly based on the development of combinatorial libraries is significant to the guided design of bio-inspired materials. Here we discuss the peptide self-assembly into a diversity of nanostructures, as well as their network organization into macroscopic hydrogel using secondary structures of α-helix, β-sheet, and coiled-coil peptides. In particular, we highlight the recent advances in developing computational and experimental tools to explore the vast combinatorial space, uncover structure-activity relationships and identify the factors that determine peptide self-assembly. We envision that the integration of newly developed techniques such as high throughput screening, automated flow chemistry, and machine learning into the screening of peptide libraries will offer new opportunities to discover peptide-based functional materials.

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探索超分子多肽材料的化学空间和结构多样性
在开发组合文库的基础上,探索化学空间,扩大超分子自组装的结构多样性,对生物启发材料的指导设计具有重要意义。在这里,我们讨论了肽自组装成各种纳米结构,以及使用α-螺旋、β-片和卷曲螺旋肽的二级结构将其网络组织成宏观水凝胶。特别是,我们强调了开发计算和实验工具的最新进展,以探索广阔的组合空间,揭示结构-活性关系,并确定决定肽自组装的因素。我们设想,将高通量筛选、自动流动化学和机器学习等新开发的技术整合到肽库的筛选中,将为发现基于肽的功能材料提供新的机会。
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