Computer simulation of organic salts and their interaction with biological molecules

MARIO G. DEL PÓPOLO

Julich

Seminario; Seminario Invitado. Institut fur Bio- und Nanosysteme IBN 4, Forschungszentrum Julich; 2011

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).