Aqueous solutions next to phospholipid membrane surfaces: Insights from simulations

An overview is given of the computer simulation studies of the aqueous-solution/model-biomembrane interface. Topics discussed include hydration force, structural and dynamical properties of hydration water, the dipole potential, and ionic aqueous solutions at membrane surfaces. Under structural and dynamical properties of hydration water, focus is on NMR experiment and simulations, classification of interfacial hydration water, and hydrogen bonding of interfacial hydrogen water. For dipole potential, discussion is on experimental measurements, measurements obtained from simulations, and the origin of the dipole potential. Under ionic aqueous solutions, emphasis is on simple electrostatic model employing a continuum solvent description, simulations with explicitly treated water, experimental studies of ion binding to membrane surfaces, specific interactions of ions with charged membranes, specific interactions of ions with Zwitterionic membranes, and specific interactions of ions with membranes containing a mixture of lipid species.