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Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation
ChemRxiv Pub Date : 2020-07-28 , DOI: 10.26434/chemrxiv.12722555.v1
Claudio Perego , Luca Pesce , Riccardo Capelli , Subi J. George , Giovanni M. Pavan

Fuel-regulated self-assembly is a key principle by which Nature creates spatiotemporally controlled materials and dynamic molecular systems that are in continuous communication (molecular exchange) with the external environment. Designing artificial materials that self-assemble and disassemble via conversion/consumption of a chemical fuel is a grand challenge in supramolecular chemistry, which requires a profound knowledge of the factors governing these complex systems. Here we focus on recently reported metal-coordinated monomers that polymerise in the presence of ATP and depolymerise upon ATP hydrolysis, exploring their fuel-regulated self-assembly/disassembly via multiscale molecular modelling. We use all-atom simulations to assess the role of ATP in stabilising these monomers in assemblies, and we then build on a minimalistic model to investigate their fuel-driven polymerization and depolymerization on a higher scale. In this way, we elucidate general aspects of fuel-regulated self-assembly that are important toward the rational design of new types of bioinspired materials.

中文翻译:

ATP推动的超分子聚合和解聚的多尺度分子建模

燃料调节的自组装是一项关键原理,大自然通过该原理创建时空控制的材料和动态分子系统,这些材料与外部环境保持连续通讯(分子交换)。设计通过化学燃料的转化/消耗自组装和分解的人造材料是超分子化学的一大挑战,这需要对控制这些复杂系统的因素有深入的了解。在这里,我们重点关注最近报道的金属配位单体,它们在ATP存在下聚合,并在ATP水解后解聚,通过多尺度分子建模探索其燃料调节的自组装/自组装。我们使用全原子模拟来评估ATP在稳定装配体中这些单体中的作用,然后我们建立了一个极简模型,以更大规模地研究其燃料驱动的聚合和解聚。通过这种方式,我们阐明了燃料调节自组装的一般方面,这些方面对于合理设计新型生物启发材料非常重要。
更新日期:2020-07-28
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