The Artificial water channels (AWCs) encapsulate water wires or clusters, analogous to natural porins, and offer iterative and continuous hydrogen bonding that plays an essential role in their stabilization. During the last few years, significant progress has been made in AWCs characterization and synthesis, and bridging these advancements to practical development remains a unique challenge. In this study, the possibility of high water selectivity and permeability, as well as the stability of the AWCs channel, is examined via classical molecular dynamic (MD) simulations and well-tempered metadynamics (Wt-metaD) simulations. The results of MD simulations demonstrated that AWCs could provide paths for rapid and selective water permeation via the formation of water-wire networks. Moreover, our findings revealed that the AWC is stable during the simulation time and non-bonded interactions, especially hydrogen bonding, have an essential role in forming a stable OH channel for transporting water molecules. However, the obtained water fluxes (L m⁻² h⁻¹) using nanofiltration AWC give us a high flux value, 19.08 (L m⁻² h⁻¹), 17.96, and 20.2 (L m⁻² h⁻¹), for AWC/ NO₃⁻, AWC/Mg²⁺, and AWC/Ca²⁺, respectively. Well-tempered metadynamics simulations of water transport in the OH channel also report similar activation energy values and provide molecular-scale details of the mechanism for water entry into these channels. The free energy values for the AWC/water complexes at their global minima are about ~−241.912, ~−223.479, and ~−255.98 kJ mol⁻¹ in systems AWC/NO₃⁻, AWC/Mg²⁺, and AWC/Ca²⁺, respectively.

人工水通道 (AWC) 封装水线或簇，类似于天然孔蛋白，并提供迭代和连续的氢键，这在它们的稳定性中起着至关重要的作用。在过去几年中，AWC 的表征和合成取得了重大进展，将这些进步与实际开发联系起来仍然是一个独特的挑战。在这项研究中，通过经典分子动力学 (MD) 模拟和调和元动力学 (Wt-metaD) 模拟检查了高水选择性和渗透性的可能性，以及 AWC 通道的稳定性。MD 模拟的结果表明，AWC 可以通过形成水线网络为快速和选择性的水渗透提供路径。而且，我们的研究结果表明，AWC 在模拟时间内是稳定的，非键合相互作用，尤其是氢键，在形成稳定的 OH 通道以输送水分子方面起着至关重要的作用。然而，获得的水通量（L m⁻² h ⁻¹ ) 使用纳滤 AWC 为我们提供了高通量值，19.08 (L m ⁻² h ⁻¹ )、17.96 和 20.2 (L m ⁻² h ⁻¹ )，对于 AWC/ NO ₃ ⁻、AWC/分别为Mg ²⁺和 AWC/Ca ²⁺。OH 通道中水传输的 Well-tempered 元动力学模拟也报告了类似的活化能值，并提供了水进入这些通道的机制的分子尺度细节。在系统 AWC/NO ₃ ⁻、AWC/Mg ²⁺中，AWC/水复合物在其全局最小值时的自由能值约为 ~−241.912、~−223.479 和~−255.98 kJ mol ⁻¹, 和 AWC/Ca ²⁺。