☆ 4.7 Article

Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces

JOURNAL OF CHEMICAL PHYSICS (2012)

期刊

JOURNAL OF CHEMICAL PHYSICS

卷 136, 期 2, 页码 -

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AMER INST PHYSICS

DOI: 10.1063/1.3673960

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Chemistry, Physical Physics, Atomic, Molecular & Chemical

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Office of Naval Research [N000141010096]

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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. (C) 2012 American Institute of Physics. [doi:10.1063/1.3673960]

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