Peccati Francesca, Díaz-Caballero Marta, Navarro Susanna, Rodríguez-Santiago Luis, Ventura Salvador, Sodupe Mariona
Center for Cooperative Research in Biosciences (CIC bioGUNE), Basque Research and Technology Alliance (BRTA) Bizkaia Technology Park, Building 801A, 48160 Derio Spain
Institut de Biotecnologia i Biomedicina, Universitat Autònoma de Barcelona 08193 Bellaterra Spain.
Chem Sci. 2020 Nov 2;11(48):13143-13151. doi: 10.1039/d0sc05638c.
This article provides the computational prediction of the atomistic architectures resulting from self-assembly of the polar heptapeptide sequences NYNYNYN, SYSYSYS and GYGYGYG. Using a combination of molecular dynamics and a newly developed tool for non-covalent interaction analysis, we uncover the properties of a new class of bionanomaterials, including hydrogen-bonded polar zippers, and the relationship between peptide composition, fibril geometry and weak interaction networks. Our results, corroborated by experimental observations, provide the basis for the rational design of prion-inspired nanomaterials.
本文提供了由极性七肽序列NYNYNYN、SYSYSYS和GYGYGYG自组装产生的原子结构的计算预测。通过结合分子动力学和新开发的非共价相互作用分析工具，我们揭示了一类新型生物纳米材料的特性，包括氢键连接的极性拉链，以及肽组成、纤维几何形状和弱相互作用网络之间的关系。我们的结果得到了实验观察的证实，为合理设计受朊病毒启发的纳米材料提供了基础。
