College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, China.
College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, China.
J Mol Graph Model. 2018 Aug;83:74-83. doi: 10.1016/j.jmgm.2018.05.002. Epub 2018 May 10.
This work firstly explored the potential application of a cyclic peptide nanotube (CPNT) in the separation of chloroform from a dilute solution. Four hydrophobic CPNTs of 8 × (WL) and 8 × (AL) all exhibit excellent adsorption characteristics to chloroform. The CPNT diameter, side chain structures and the concentration of chloroform in a solution all affect the adsorption characteristics of chloroform. CHCl molecules are overwhelmingly adsorbed on the surfaces of these CPNTs as a cluster, and sporadically reside inside the channels, consistent with the chloroform's potentials of mean force (PMFs) inside and outside the channels. The distribution characteristics, molecular orientations and interactions with the surroundings of chloroform inside and outside four CPNTs embedded in individual dilute CHCl/water solutions were analyzed in detail, providing referable information of the adsorption characteristics of a hydrophobic CPNT to chloroform.
这项工作首先探索了环状肽纳米管 (CPNT) 在从稀溶液中分离氯仿方面的潜在应用。四种疏水性 CPNT（8×(WL) 和 8×(AL)）均对氯仿表现出优异的吸附特性。CPNT 的直径、侧链结构以及溶液中氯仿的浓度都影响氯仿的吸附特性。CHCl 分子作为一个簇压倒性地吸附在这些 CPNT 的表面上，并偶尔驻留在通道内，与通道内外氯仿的平均力势（PMF）一致。详细分析了嵌入在单个稀 CHCl/水溶液中的四个 CPNT 内外的氯仿的分布特征、分子取向和与周围环境的相互作用，为疏水性 CPNT 对氯仿的吸附特性提供了有价值的信息。
