Obenauer Moritz L, Dresel Johannes A, Schweitzer Maren, Besenius Pol, Schmid Friederike
Department of Chemistry, Duesbergweg 10-14, D-55128, Mainz, Germany.
Institute of Physics, Staudingerweg 7-9, D-55128, Mainz, Germany.
Macromol Rapid Commun. 2024 Aug;45(16):e2400149. doi: 10.1002/marc.202400149. Epub 2024 Jul 8.
A combination of atomistic molecular dynamics (aMD) simulations and circular dichroism (CD) analysis is used to explore supramolecular structures of amphiphilic ABA-type triblock polymer peptide conjugates (PPC). Using the example of a recently introduced PPC with pH- and temperature responsive self-assembling behavior [Otter et al., Macromolecular Rapid Communications 2018, 39, 1800459], this study shows how molecular dynamics simulations of simplified fragment molecules can add crucial information to CD data, which helps to correctly identify the self-assembled structures and monitor the folding/unfolding pathways of the molecules. The findings offer insights into the nature of structural transitions induced by external stimuli, thus contributing to the understanding of the connection of microscopic structures with macroscopic properties.
结合原子分子动力学（aMD）模拟和圆二色性（CD）分析来探究两亲性ABA型三嵌段聚合物肽缀合物（PPC）的超分子结构。以最近引入的具有pH和温度响应自组装行为的PPC为例[Otter等人，《高分子快报》2018年，39卷，1800459]，本研究展示了简化片段分子的分子动力学模拟如何为CD数据增添关键信息，这有助于正确识别自组装结构并监测分子的折叠/去折叠途径。这些发现为外部刺激引起的结构转变的本质提供了见解，从而有助于理解微观结构与宏观性质之间的联系。
