title: Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces.
abstract: We calculated the potential of mean force (PMF) for the interaction between a model zwitterionic bilayer and a model charged bilayer. To understand the role of water, we separated the PMF into two components: one due to direct interaction and the other due to water-mediated interaction. In our calculations, we observed that water-mediated interaction is attractive at larger distances and repulsive at shorter. The calculation of the entropic and enthalpic contributions to the solvent-mediated components of the PMF showed that attraction is entropically dominant, while repulsion is dominated by the enthalpy.
authors.affiliation: Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.
authors.forename: Changsun
authors.initials: C
authors.lastname: Eun
authors.forename: Max L
authors.initials: ML
authors.lastname: Berkowitz
mesh_terms: D056004:Molecular Dynamics Simulation; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water