title: Interaction of room temperature ionic liquid solutions with a cholesterol bilayer.
abstract: Water solutions of representative ([C4mim][Cl] and [C4mim][Tf2N]) room temperature ionic liquids (ILs) in contact with a neutral lipid bilayer made of cholesterol molecules has been investigated by molecular dynamics simulations based on an empirical force field model. The results show that both ILs display selective adsorption at the water-cholesterol interface, with partial inclusion of ions into the bilayer. In the case of [C4mim][Cl], the adsorption of ions at the water-cholesterol interface is limited by a sizable bulk solubility of the IL, driven by the high water affinity of [Cl]-. The relatively low solubility of [C4mim][Tf2N], instead, gives rise to a nearly complete segregation of the IL component on the bilayer, altering its volume, compressibility, and electrostatic environment. The computational results display important similarities to the results of recent experimental measurements for ILs in contact with phospholipid model membranes (see Evans, K. O. Int. J. Mol. Sci. 2008, 9, 498-511 and references therein).
authors: Atomistic Simulation Centre, Queen's University Belfast, Belfast BT7 1NN, UK.
authors: S R T
authors: SR
authors: Cromie
authors: M G
authors: MG
authors: Del Pópolo
authors: P
authors: P
authors: Ballone
mesh_terms: D002784:Cholesterol / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D012996:Solutions; D013696:Temperature
chemical_list: D052578:Ionic Liquids; D008051:Lipid Bilayers; D012996:Solutions; D002784:Cholesterol