Si Xialan, Fan Jianfen, Xu Jian, Zhao Xin, Zhang Lingling, Qu Mengnan
College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, People's Republic of China.
J Mol Model. 2018 Jun 29;24(7):184. doi: 10.1007/s00894-018-3712-x.
Present molecular dynamics simulations indicate that the methanol component in a methanol/water mixture is more likely to be trapped in a cyclic peptide nanotube (CPNT), while water molecules tend to be present at the channel mouths as transient guests. Channel water resides mainly between methanol and the CPNT wall, resulting in a distinct decrease in the H-bond number per channel methanol. Six designed CPNTs with different channel diameters and outer surface characteristics all possess distinct selectivity to methanol over water. Of these, the amphipathic 8 × (AQ)-CPNT exhibits the best performance. Results in this study provide basic information for the application of a CPNT to enrich methanol from a methanol/water mixture. Graphical Abstract Typical overview of water and methanol molecular distribution in cyclic peptide nanotubes.
目前的分子动力学模拟表明，甲醇/水混合物中的甲醇成分更有可能被困在环肽纳米管（CPNT）中，而水分子则倾向于作为瞬态客体存在于通道口。通道水主要存在于甲醇和CPNT壁之间，导致每个通道甲醇的氢键数量明显减少。六种设计的具有不同通道直径和外表面特征的CPNT对甲醇的选择性均明显高于水。其中，两亲性8×（AQ）-CPNT表现出最佳性能。本研究结果为CPNT从甲醇/水混合物中富集甲醇的应用提供了基础信息。图形摘要 环肽纳米管中水和甲醇分子分布的典型概述。
