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Biophys. J. BioFAST: First Published August 17, 2007. doi:10.1529/biophysj.107.113399
© 2007 by the Biophysical Society.

A more recent version of this article appeared on December 1, 2007.
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BIOPHYSICAL THEORY AND MODELING

The molecular mechanism of monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations

Svetlana Baoukina 1, Luca Monticelli 1, Matthias Walter Amrein 1 and D. Peter Tieleman 1*

1 University of Calgary

* To whom correspondence should be addressed. E-mail: tieleman{at}ucalgary.ca.

Submitted on May 22, 2007
Revised on July 5, 2007
Accepted on 17 July 2007


  Abstract
The aqueous lining of the lung surface exposed to the air is covered by lung surfactant, a film consisting of lipid and protein components. The main function of lung surfactant is to reduce the surface tension of the air-water interface to the low values necessary for breathing. This function requires the exchange of material between the lipid monolayer at the interface and lipid reservoirs under dynamic compression and expansion of the interface during the breathing cycle. We simulated the reversible exchange of material between the monolayer and lipid reservoirs under compression and expansion of the interface. We used a mixture of DPPC, POPG, cholesterol and surfactant-associated protein C as a functional analogue of mammalian lung surfactant. In our simulations, the monolayer collapses into the water sub-phase upon compression and forms bilayer folds. Upon monolayer re-expansion, the material is transferred from the folds back to the interface. The simulations indicate that the connectivity of the bilayer aggregates to the monolayer is necessary for the reversibility of the monolayer-bilayer transformation. The simulations also show that bilayer aggregates are unstable in the air sub-phase and stable in the water sub-phase.

Key Words: adult respiratory distress syndrome, coarse-grained model, lipid structure, lung surfactant, molecular simulation, monolayer




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Copyright © 2007 by the Biophysical Society.