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Fluid Phase Equilib. 2007 Dec 1;261(1-2):18-25.

Simulations of Biomembranes and Water: Important Technical Aspects.

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1
Department of Chemical Engineering and Materials Science, UC Davis.

Abstract

In this contribution, we discuss several important technical aspects which are relevant for the molecular modeling of biomembranes in aqueous environments. We study the effect of coarse-grained water models on free and supported systems and show that the choice of water model has dramatic repercussions on the phase behavior. We characterize the phase behavior of a widely used water model and discuss the technical implications of modeling solid supports for biomembrane simulations. Finally, we compare the effect of anisotropic pressure coupling with surface tension coupling in atomistic bilayer simulations including alcohols.

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