Abstract
Water transport through aquaporin water channels occurs extensively in cell membranes. Hourglass-shaped (biconical) pores resemble the geometry of these aquaporin channels and therefore attract much research attention. We assumed that hourglass-shaped nanopores are capable of high water permeation like biological aquaporins. In order to prove the assumption, we investigated nanoscale water transport through a model hourglass-shaped pore using molecular dynamics simulations while varying the angle of the conical entrance and the total nanopore length. The results show that a minimal departure from optimized cone angle (e.g., 9° for 30 Å case) significantly increases the osmotic permeability and that there is a non-linear relationship between permeability and the cone angle. The analysis of hydrodynamic resistance proves that the conical entrance helps to reduce the hydrodynamic entrance hindrance. Our numerical and analytical results thus confirm our initial assumption and suggest that fast water transport can be achieved by adjusting the cone angle and length of an hourglass-shaped nanopore.
Highlights
Aquaporin water channels have gained wide attention in bioscience and related interdisciplinary studies [1,2,3]
The hourglass-shape establishes the structural basis of water transport through cell membranes
We present non-equilibrium molecular dynamics simulations for water in hourglass-shaped pores as a model system of the aquaporin water channel [4,5]
Summary
Aquaporin water channels have gained wide attention in bioscience and related interdisciplinary studies [1,2,3]. Some modeling studies on nanoscale mass transport by molecular dynamics (MD) simulations are based on the cylindrically shaped pore [10,11,12,13,14]. Hourglass-shaped nanopores, having the confinement geometry similar shape to aquaporin water channels, can be realized as artificial solid state nanopores [15] and was investigated for the purpose of high water permeability [29]. These observations promise the prospect and development direction of bio-mimetic nanopores for high water permeation. Our results suggest that the flexible hourglass-shaped pore, analogous to channel protein, possesses many attractive properties of potential to artificial membrane applications
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