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Self-consistent field modeling of mesomorphic phase changes of monoolein and phospholipids in response to additives.

Mapping the topological phase behaviour of lipids in aqueous solution is time consuming and finding the ideal lipid system for a desired application is often a matter of trial and error. Modelling techniques that can accurately predict the mesomorphic phase behaviour of lipid systems are therefore of paramount importance. Here, the self-consistent field theory of Scheutjens and Fleer (SF-SCF) in which a lattice refinement has been implemented, is used to scrutinize how various additives modify the self-assembled phase behaviour of monoolein (MO) and 1,2-dioleoyl-phosphatidylcholine (DOPC) lipids in water. The mesomorphic behaviour is inferred from trends in the mechanical properties of equilibrium lipid bilayers with increasing additive content. More specifically, we focus on the Helfrich parameters, that is, the mean and Gaussian bending rigidities (κ and [small kappa, Greek, macron], respectively) supplemented with the spontaneous curvature of the monolayer (Jm0). We use previously established interaction parameters that position the unperturbed DOPC system in the lamellar Lα phase ([small kappa, Greek, macron] < 0, κ > 0 and Jm0 ≈ 0). Similar interaction parameters position the MO system firmly in a bicontinuous cubic phase ([small kappa, Greek, macron] > 0). In line with experimental data, a mixture of MO and DOPC tends to be in one of these two phases, depending on the mixing ratio. Moreover we find good correlations between predicted trends and experimental data concerning the phase changes of MO in response to a wide range of additives. These correlations give credibility to the use of SF-SCF modelling as a valuable tool to quickly explore the mesomorphic phase space of (phospho)lipid bilayer systems including additives.