Computer simulation of the phase behavior of a model membrane protein: Annexin V

Bates, Martin A., Noro, Massimo G. and Frenkel, Daan (2002) Computer simulation of the phase behavior of a model membrane protein: Annexin V. Journal of Chemical Physics, 116 (16), 7217-7224. (doi:10.1063/1.1463423).

Abstract

The bulk thermodynamic properties of membrane proteins originate from a complex combination of molecular interactions. We propose a simple model based on the pair interactions between a model membrane protein, annexin V. The experimental observations of a honeycomb (p6) and a triangular (p3) phase are successfully reproduced with Monte Carlo computer simulations. Grand canonical simulations and a newly developed "strip"-move constant pressure technique reveal the stability of a dilute fluid phase and a dense solid phase, not observed with the current experimental technology. While this model is extremely simple in that it relies only on hard-body and short-range directional interactions, it nevertheless captures the essential physics of the interactions between the protein molecules and reproduces the phase behavior observed in experiments.

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