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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 09, 2012
- Source ID
- 10.1063/1.3673960
Entities
People
- Changsun Eun
- Max L. Berkowitz
Organizations
- Office of Naval Research
- University of North Carolina at Chapel Hill