Application of Mean Field Boundary Potentials in Simulations of Lipid Vesicles

Citation (APA 7)

Risselada, H. J., Mark, A. E., & Marrink, S. J. (2008). Application of mean field boundary potentials in simulations of lipid vesicles. The Journal of Physical Chemistry B, 112(25), 7438-7447.

Abstract

A method is presented to enhance the efficiency of simulations of lipid vesicles. The method increases computational speed by eliminating water molecules that either surround the vesicle or reside in the interior of the vesicle, without altering the properties of the water at the membrane interface. Specifically, mean field force approximation (MFFA) boundary potentials are used to replace both the internal and external excess bulk solvent. In addition to reducing the cost of simulating preformed vesicles, the molding effect of the boundary potentials also enhances the formation and equilibration of vesicles from random solutions of lipid in water. Vesicles with diameters in the range from 20 to 60 nm were obtained on a nanosecond time scale, without any noticeable effect of the boundary potentials on their structure.