Nano-scale structure in membranes in relation to enzyme action—computer simulation vs. Experiment

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There is increasing theoretical and experimental evidence indicating that small-scale domain structure and dynamical heterogeneity develop in lipid membranes as a consequence of the the underlying phase transitions and the associated density and composition fluctuations. The relevant coherence lengths are in the nano-meter range. The nano-scale structure is believed to be important for controlling the activity of enzymes, specifically phospholipases, which act at bilayer membranes. We propose here a lattice-gas statistical mechanical model with appropriate dynamics to account for the non-equilibrium action of the enzyme phospholipase A2 which hydrolyses lipid-bilayer substrates. The resulting product molecules are assumed to induce local variations in the membrane interfacial pressure. Monte Carlo simulations of the non-equilibrium properties of the model for one-component as well as binary lipid mixtures show that the enzyme activity is modulated by nano-scale lipid-domain formation in the lipid bilayer and lead to a characteristic lag-burst behavior. The simulations are found to be in semi-quantitative agreement with experimental data.

Original languageEnglish
JournalComputer Physics Communications
Issue number1-2
Pages (from-to)313-320
Number of pages8
Publication statusPublished - 1 Aug 2002

    Research areas

  • Computer simulation, Domain formation, Fluctuations, Lipid bilayer, Monte Carlo, Non-equilibrium, Phospholipase A

ID: 230987236