Determination of elastic parameters of lipid membranes from simulation under varied external pressure

Many cellular processes such as endocytosis, exocytosis, and vesicle trafficking involve membrane deformations, which can be analyzed in the framework of the elastic theories of lipid membranes. These models operate with phenomenological elastic parameters. A connection between these parameters and the internal structure of lipid membranes can be provided by three-dimensional (3D) elastic theories. Considering a membrane as a 3D layer, Campelo et al. [F. Campelo et al., Adv. Colloid Interface Sci. 208, 25 (2014)10.1016/j.cis.2014.01.018] developed a theoretical basis for the calculation of elastic parameters. In this work we generalize and improve this approach by considering a more general condition of global incompressibility instead of local incompressibility. Crucially, we find an important correction to the theory of Campelo et al., which if not taken into account leads to a significant miscalculation of elastic parameters. With the total volume conservation taken into account, we derive an expression for the local Poisson's ratio, which determines how the local volume changes upon stretching and permits a more precise determination of elastic parameters. Also, we substantially simplify the procedure by calculating the derivatives of the moments of the local tension with respect to stretching instead of calculating the local stretching modulus. We obtain a relation between the Gaussian curvature modulus as a function of stretching and the bending modulus, showing that these two elastic parameters are not independent, as was previously assumed. The proposed algorithm is applied to membranes composed of pure dipalmitoylphosphatidylcholine (DPPC), dioleoylphosphatidylcholine (DOPC), and their mixture. The following elastic parameters of these systems are obtained: the monolayer bending and stretching moduli, spontaneous curvature, neutral surface position, and local Poisson's ratio. It is shown that the bending modulus of the DPPC/DOPC mixture follows a more complex trend than predicted by the classical Reuss averaging, which is often employed in theoretical frameworks.