title: Effects of imidazolium-based ionic liquids on the stability and dynamics of gramicidin A and lipid bilayers at different salt concentrations.
abstract: Gramicidin A (gA) dimers with bilayers, which consist of phospholipids and ionic liquids (ILs) at different molar ratios, were simulated at different salt concentrations of 0.15 and 1M NaCl. Bilayer thickness is larger than the length of a gA dimer, and hence lipids around the gA dimer are significantly disordered to adapt to the gA dimer, yielding membrane curvature. As the IL concentration increases, the bilayer thickness decreases and becomes closer to the gA length, leading to less membrane curvature. Also, ILs significantly increase lateral diffusivities of the gA dimer and lipids at 0.15M NaCl, but not at 1M NaCl because strong electrostatic interactions between salt ions and lipid head groups suppress an increase in the lateral mobility of the bilayer at high salt concentration. These findings help explain the conflicting experimental results that showed the increased ion permeability in electrophysiological experiments at 1M NaCl, but the reduced ion permeability in fluorescent experiments at 0.15M NaCl. ILs disorder lipids and make bilayers thinner, which yields less membrane curvature around the gA dimer and thus stabilizes the gA dimer, leading to the increased ion permeability. This IL effect predominantly occurs at 1M NaCl, where ILs only slightly increase the bilayer dynamics because of the strong electrostatic interactions between salt ions and lipids. In contrast, at 0.15M NaCl, ILs do not only stabilize the curved bilayer but also significantly increase the lateral mobility of gA dimers and lipids, which can reduce gA-induced pore formation, leading to the decreased ion permeability.
authors.affiliation: Department of Chemical Engineering, Dankook University, Yongin 448-701, South Korea. Electronic address: leeh@dankook.ac.kr.
authors.forename: Hwankyu
authors.initials: H
authors.lastname: Lee
authors.affiliation: Department of Mechanical Engineering, Inha University, Incheon 402-751, South Korea.
authors.forename: Sun Min
authors.initials: SM
authors.lastname: Kim
authors.affiliation: Department of Biological Engineering, Inha University, Incheon 402-751, South Korea.
authors.forename: Tae-Joon
authors.initials: TJ
authors.lastname: Jeon
mesh_terms: D006096:Gramicidin / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D017136:Ion Transport; D052578:Ionic Liquids / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009842:Oligopeptides / Q000737:chemistry*; D010539:Permeability; D010713:Phosphatidylcholines / Q000737:chemistry; D055503:Protein Multimerization; D012965:Sodium Chloride / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D052578:Ionic Liquids; D008051:Lipid Bilayers; D009842:Oligopeptides; D010713:Phosphatidylcholines; D006096:Gramicidin; D012965:Sodium Chloride; C017251:1,2-oleoylphosphatidylcholine
keywords: Gramicidin A; Ionic liquid; Lipid bilayer; MD simulation