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

Source: J. Chem. Phys. 136, 024501 (2012); http://dx.doi.org/10.1063/1.3673960

Published 9 January 2012

KEYWORDS and PACS
Keywords
PACS
  • 65.60.+a
    Thermal properties of amorphous solids and glasses
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
Changsun Eun and Max L. Berkowitz
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA
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. ©2012 American Institute of Physics
History: Received 30 September 2011; accepted 13 December 2011; published 9 January 2012
Digital Object Identifier: http://dx.doi.org/10.1063/1.3673960

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