Hydration repulsion between membranes and polar surfaces: simulation approaches versus continuum theories
Matej Kanduč1, Alexander Schlaich2, Emanuel Schneck3
1Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany; Department of Theoretical Physics, J. Stefan Institute, SI-1000 Ljubljana, Slovenia.
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.
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