2026-04-13T12:33:18Zhttps://recercat.cat/oai/request

oai:recercat.cat:2072/4450722026-03-13T07:23:42Zcom_2072_98col_2072_378192

00925njm 22002777a 4500 dc Peccati, Francesca author Díaz-Caballero, Marta author Navarro, Susanna author Rodríguez Santiago, Luis author Ventura, Salvador author Sodupe Roure, Mariona author Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular author Universitat Autònoma de Barcelona. Departament de Química author 2020 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. Computational predictions Heptapeptides Non-covalent interaction Rational design Weak interactions Atomistic fibrillar architectures of polar prion-inspired heptapeptides