Structure and Dynamics of Aqueous Solutions Next to and Between Membrane Surfaces.
1997
Berkowitz, Max L.
To investigate structural and dynamical properties of aqueous solutions next to and between surfaces of biological macromolecules, particularly membranes. To understand the role of water in the hydration force acting between the membrane molecules we performed molecular dynamics computer simulations on the DLPE/water system in lamellar arrangement and DPPC/water system also in the lamellar arrangement. The simulations were done on DPPC/water in gel and liquid crystal phase and on DLPE/water in liquid crystal phase. To perform these simulations we refined the force fields available in the literature to describe water/phospholipid interactions and also refined the Particle Mesh Ewald method to include the long ranged forces.
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