Insertion free energy of PAP[5] water channels into block copolymer membranes,Molecular Systems Design & Engineering

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Insertion free energy of PAP[5] water channels into block copolymer membranes
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-12-09 , DOI: 10.1039/d1me00129a
Ritwick Kali ₁ , Scott T. Milner ₁

Affiliation

Biomimetic water channels embedded in copolymer membranes are promising candidates for next-generation desalination materials. Peptide appended pillar[5]arene (PAP[5]) is one such synthetic channel, which transports water at a rate comparable to aquaporins. In this work, we perform a design driven thermodynamic stability analysis for PAP[5] embedded in polybutadiene–polyethylene oxide (PB–PEO) membranes. We quantify thermodynamic stability in terms of insertion Gibbs free energy ΔG_ins, using thermodynamic integration methods. We investigate how ΔG_ins varies with block copolymer design. We find that stability depends importantly on hydrophobic block length, and correlates with the degree of hydration and number of counterions neutralizing the channel. Our analysis provides insight into pore-membrane interactions on a molecular scale, and guidance for the design of improved PAP[5] embedded PB–PEO membranes for desalination.

中文翻译：

PAP[5]水通道的自由能插入嵌段共聚物膜

嵌入共聚物膜中的仿生水通道是下一代海水淡化材料的有希望的候选者。肽附加柱[5]芳烃（PAP[5]）就是一种这样的合成通道，它以与水通道蛋白相当的速率传输水。在这项工作中，我们对嵌入聚丁二烯-聚环氧乙烷 (PB-PEO) 膜中的 PAP[5] 进行了设计驱动的热力学稳定性分析。我们使用热力学积分方法根据插入吉布斯自由能 Δ G _ins量化热力学稳定性。我们研究了 Δ G _ins因嵌段共聚物设计而异。我们发现稳定性在很大程度上取决于疏水性嵌段长度，并与水合程度和中和通道的反离子数量相关。我们的分析提供了在分子尺度上对孔膜相互作用的深入了解，并为设计改进的 PAP[5] 嵌入式 PB-PEO 膜提供了指导，用于脱盐。

更新日期：2021-12-22

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