This article presents an integrated experimental and computational study of DendriPeps, a novel class of dendrimers featuring a polyamidoamine (PAMAM) backbone hybridized with peptide segments. Hydroxyl‐terminated Generation 2 (G.2) DendriPeps, comprising either four lysines (Lys) or four glutamic acids (Glu), and G.3 DendriPeps, comprising 8 Lys or 8 Glu, were first characterized in terms of hydrodynamic radius (R_h) and ζ‐potential in aqueous solution. Unlike PAMAM dendrimers, DendriPeps form aggregates with R_h between 60 and 980 nm and ζ‐potential between −130 and 80 mV despite their strong net charge. Upon application of shear, all aggregates disassemble into monomeric DendriPeps (R_h ~ 1–3 nm), but reform rapidly as shear is removed. Rheological characterization confirmed that DendriPep aggregates are disrupted by mild shear, but reform reversibly. Molecular dynamics simulations, informed by titrimetry, suggest that DendriPep aggregation derives from their multipolar structure and ability to rearrange the intermolecular/intramolecular pairing of titratable moieties at different pH values.

中文翻译：

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探索肽杂交树状大分子（DendriPeps）及其聚集体的理化和形态学特性

本文介绍了DendriPeps的综合实验和计算研究，DendriPeps是一类新型的树状聚合物，其特征是与肽段杂交的聚酰胺酰胺（PAMAM）主链。包含4个赖氨酸（Lys）或4个谷氨酸（Glu）的羟基封端的第2代DendriPeps和包含8个Lys或8 Glu的G.3 DendriPeps首先根据流体力学半径（R _h）和水溶液中的ζ电位。与PAMAM树枝状聚合物不同，尽管树枝状胃蛋白酶具有很强的净电荷，但它们形成的聚集体R _h在60至980 nm之间，ζ电位在−130至80 mV之间。一旦剪切的应用中，所有的聚集体分解成单体DendriPeps（ř _ħ 〜1–3 nm），但随着剪切力的消除，它会迅速重新形成。流变学特征证实，DendriPep聚集体被轻度剪切破坏，但可逆地重整。通过滴定法获得的分子动力学模拟表明，DendriPep聚集源自其多极结构和在不同pH值下可滴定部分的分子间/分子间配对重排的能力。