Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA.
Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA.
Nat Commun. 2018 Sep 10;9(1):3661. doi: 10.1038/s41467-018-06097-1.
Monodispersed angstrom-size pores embedded in a suitable matrix are promising for highly selective membrane-based separations. They can provide substantial energy savings in water treatment and small molecule bioseparations. Such pores present as membrane proteins (chiefly aquaporin-based) are commonplace in biological membranes but difficult to implement in synthetic industrial membranes and have modest selectivity without tunable selectivity. Here we present PoreDesigner, a design workflow to redesign the robust beta-barrel Outer Membrane Protein F as a scaffold to access three specific pore designs that exclude solutes larger than sucrose (>360 Da), glucose (>180 Da), and salt (>58 Da) respectively. PoreDesigner also enables us to design any specified pore size (spanning 3-10 Å), engineer its pore profile, and chemistry. These redesigned pores may be ideal for conducting sub-nm aqueous separations with permeabilities exceeding those of classical biological water channels, aquaporins, by more than an order of magnitude at over 10 billion water molecules per channel per second.
在合适的基质中嵌入单分散的埃级尺寸的孔对于高度选择性的基于膜的分离是有前景的。它们可以在水处理和小分子生物分离中节省大量能源。这种孔作为膜蛋白（主要基于水通道蛋白）存在于生物膜中，但在合成工业膜中难以实现，并且选择性适中，没有可调选择性。在这里，我们提出了 PoreDesigner，这是一种设计工作流程，用于重新设计坚固的β桶外膜蛋白 F 作为支架，以获得三种特定的孔设计，分别排除大于蔗糖（>360 Da）、葡萄糖（>180 Da）和盐（>58 Da）的溶质。PoreDesigner 还使我们能够设计任何指定的孔径（跨度为 3-10 Å），设计其孔的轮廓和化学性质。这些重新设计的孔可能非常适合进行亚纳米级的水溶液分离，其渗透性超过经典的生物水通道，即水通道蛋白，超过一个数量级，每个通道每秒超过 100 亿个水分子。
