title: Hydration repulsion between membranes and polar surfaces: simulation approaches versus continuum theories.
abstract: A review of various computer simulation approaches for the study of the hydration repulsion between lipid membranes and polar surfaces is presented. We discuss different methods and compare their advantages and limitations. We consider interaction pressures, interaction thermodynamics, and interaction mechanisms. We take a close look at the influence of the experimental boundary conditions and at repulsion mechanisms due to the unfavorable overlap of interfacial water layers. To this end, we analyze several distinct water order parameters in simulations of interacting polar surfaces and compare the results to the predictions of simple continuum theories.
authors.affiliation: Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany; Department of Theoretical Physics, J. Stefan Institute, SI-1000 Ljubljana, Slovenia. Electronic address: kanduc@physik.fu-berlin.de.
authors.forename: Matej
authors.initials: M
authors.lastname: Kanduč
authors.affiliation: Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany. Electronic address: aschlaich@physik.fu-berlin.de.
authors.forename: Alexander
authors.initials: A
authors.lastname: Schlaich
authors.affiliation: Institut Laue-Langevin, 6 Rue Jules Horowitz, 38042 Grenoble, France. Electronic address: schnecke@ill.fr.
authors.forename: Emanuel
authors.initials: E
authors.lastname: Schneck
authors.affiliation: Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany. Electronic address: rnetz@physik.fu-berlin.de.
authors.forename: Roland R
authors.initials: RR
authors.lastname: Netz
keywords: Biological membranes; Hydration repulsion; Landau theory; MD simulations; Order parameters; Phospholipids