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Rapid development of computer power during the last decade has made molecular simulations of lipid bilayers feasible for many research groups, which, together with the growing general interest in investigations of these very important biological systems has lead to tremendous increase of the number of research on the computational modeling of lipid bilayers. In this review, we give account of the recent progress in computer simulations of lipid bilayers covering mainly the period of the last 5 years, and covering several selected subjects: development of the force fields for lipid bilayer simulations, studies of the role of lipid unsaturation, the effect of cholesterol and other inclusions on properties of the bilayer, and use of coarse-grained models.

With the rapid development of computer power and wide availability of modelling software computer simulations of realistic models of lipid membranes, including their interactions with various molecular species, polypeptides and membrane proteins have become feasible for many research groups. The crucial issue of the reliability of such simulations is the quality of the force field, and many efforts, especially in the latest several years, have been devoted to parametrization and optimization of the force fields for biomembrane modelling. In this review, we give account of the recent development in this area, covering different classes of force fields, principles of the force field parametrization, comparison of the force fields, and their experimental validation. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.

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Molecular dynamics simulations, using the collision dynamics method, were carried out for hydrated bilayers of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (18:0/18:1 9cis PC, SOPC͒ and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine (18:0/22:6 3cis PC, SDPC͒. The simulation cells of the two bilayers consisted of 96 SOPC ͑or SDPC͒ molecules and 2304 water molecules: 48 lipid molecules per layer and 24 H 2 O molecules per lipid. The water was modeled by explicit TIP3P water molecules. The CuH bond-order-parameter ϪS CH profiles of the hydrocarbon tails, the bond orientation distribution functions and the root-mean-square values of the positional fluctuations of the lipid chain carbons were calculated. Simulation results are compared to the available experimental data and to other computer investigations of these lipid molecules. Several results of molecular-level self-consistent field calculations of these bilayers are also presented. Both theoretical methods reveal the same main characteristic features of the order-parameter profiles for the given bilayers. Some aspects of the physical properties of unsaturated lipids and their biological significance are discussed.