title: Water diffusion behaviors and transportation properties in transmembrane cyclic hexa-, octa- and decapeptide nanotubes.
abstract: Molecular dynamics simulations have been performed on three transmembrane cyclic peptide nanotubes, i.e., 8 × (WL)(n=3,4,5)/POPE (with uniform lengths but various radii) to investigate the radial dependences of the water-chain structures, diffusions, and transportation properties. The diffusions of individual water molecules and collective coordinates of all the channel-water in the three systems are certified as unbiased Brownian motions. From the very good linear relationships between MSDs and time intervals, the diffusion coefficients and transportation permeabilities have been deduced efficiently. Under the hydrostatic pressure differences across the membrane, a net unidirectional water flow rose up, and the osmotic permeabilities were determined. The ratios of the osmotic and diffusion permeabilities (p(f)/p(d)) were examined for all the three channels.
authors.affiliation: College of Chemistry, Chemical Engineering, and Materials Science, Soochow University, Suzhou 215123, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Liu
authors.forename: Jianfen
authors.initials: J
authors.lastname: Fan
authors.forename: Min
authors.initials: M
authors.lastname: Tang
authors.forename: Min
authors.initials: M
authors.lastname: Cen
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Yan
authors.forename: Zhao
authors.initials: Z
authors.lastname: Liu
authors.forename: Weiqun
authors.initials: W
authors.lastname: Zhou
mesh_terms: D004058:Diffusion; D008567:Membranes, Artificial; D056004:Molecular Dynamics Simulation; D010456:Peptides, Cyclic / Q000737:chemistry*; D014186:Transportation; D014867:Water / Q000737:chemistry*
chemical_list: D008567:Membranes, Artificial; D010456:Peptides, Cyclic; D014867:Water