Revealing the Organization of Catalytic Sequence-Defined Oligomers via Combined Molecular Dynamics Simulations and Network Analysis,Journal of Chemical Information and Modeling

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Revealing the Organization of Catalytic Sequence-Defined Oligomers via Combined Molecular Dynamics Simulations and Network Analysis
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-05-24 , DOI: 10.1021/acs.jcim.2c00101
Sinan Kardas _{1,

2} , Mathieu Fossépré ₁ , Vincent Lemaur ₁ , Antony E Fernandes _{3,

4} , Karine Glinel ₃ , Alain M Jonas ₃ , Mathieu Surin ₁

Affiliation

Similar to biological macromolecules such as DNA and proteins, the precise control over the monomer position in sequence-defined polymers is of paramount importance for tuning their structures and properties toward achieving specific functions. Here, we apply molecular network analysis on three-dimensional structures issued from molecular dynamics simulations to decipher how the chain organization of trifunctional catalytic oligomers is influenced by the oligomer sequence and the length of oligo(ethylene oxide) spacers. Our findings demonstrate that the tuning of their primary structures is crucial for favoring cooperative interactions between the catalytic units and thus higher catalytic activities. This combined approach can assist in establishing structure–property relationships, leading to a more rational design of sequence-defined catalytic oligomers via computational chemistry.

中文翻译：

通过结合分子动力学模拟和网络分析揭示催化序列定义的低聚物的组织

与 DNA 和蛋白质等生物大分子类似，对序列定义聚合物中单体位置的精确控制对于调整其结构和特性以实现特定功能至关重要。在这里，我们对分子动力学模拟产生的三维结构进行分子网络分析，以破译三官能催化低聚物的链组织如何受低聚物序列和寡（环氧乙烷）间隔物长度的影响。我们的研究结果表明，调整它们的主要结构对于促进催化单元之间的协同相互作用以及更高的催化活性至关重要。这种组合方法可以帮助建立结构-财产关系，

更新日期：2022-05-24

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