title: Computer simulations of lung surfactant.
abstract: Lung surfactant lines the gas-exchange interface in the lungs and reduces the surface tension, which is necessary for breathing. Lung surfactant consists mainly of lipids with a small amount of proteins and forms a monolayer at the air-water interface connected to bilayer reservoirs. Lung surfactant function involves transfer of material between the monolayer and bilayers during the breathing cycle. Lipids and proteins are organized laterally in the monolayer; selected species are possibly preferentially transferred to bilayers. The complex 3D structure of lung surfactant and the exact roles of lipid organization and proteins remain important goals for research. We review recent simulation studies on the properties of lipid monolayers, monolayers with phase coexistence, monolayer-bilayer transformations, lipid-protein interactions, and effects of nanoparticles on lung surfactant. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.
authors.affiliation: Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, 2500 University Dr. NW, Calgary, AB T2N 1N4, Canada. Electronic address: s.baoukina@ucalgary.ca.
authors.forename: Svetlana
authors.initials: S
authors.lastname: Baoukina
authors.affiliation: Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, 2500 University Dr. NW, Calgary, AB T2N 1N4, Canada. Electronic address: tieleman@ucalgary.ca.
authors.forename: D Peter
authors.initials: DP
authors.lastname: Tieleman
mesh_terms: D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry; D008563:Membrane Lipids / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry; D053758:Nanoparticles; D011663:Pulmonary Surfactants / Q000737:chemistry; D013500:Surface Tension
chemical_list: D008051:Lipid Bilayers; D008563:Membrane Lipids; D008565:Membrane Proteins; D011663:Pulmonary Surfactants
keywords: Lipid monolayer; Molecular dynamics; Monolayer collapse; Pulmonary surfactant; Surfactant protein; Surfactant reservoir