Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles

The ELBA coarse-grained force field was originally developed for lipids and its water model is described as a single-site Lennard-Jones particle with electrostatics modeled by an embedded point-dipole, while other molecules in this force field have a three (or four)- to-one mapping scheme. Here, ELBA was applied to investigate the self-assembly processes of dodecyl-phosphocholine (DPC) micelle, 1,2-dipalmitoyl-sn-glycero-3-phosphocholine / 1,2-dihexaoyl-sn-glycero-3-phosphocholine (DPPC/DHPC) bicelles and DPPC/cyclohexane/water reverse micelles through coarse-grained molecular dynamics (MD) simulations. New parameters were obtained using a simplex algorithmbased calibration procedure to determine the Lennard-Jones parameters for cyclohexane, dodecane and cyclohexane-dodecane cross-interactions. Density, self-diffusion coefficient, surface tension and mixture excess volume were found to be in fair agreement with experimental data. These new parameters were used in the simulations and the obtained structures were analyzed for shape, size, volume and surface area. Except for the shape of DPC micelles, all other properties match well with available experimental data and all-atom simulations. Remarkably, in agreement with experiments the rod-like shape of the DPPC reverse micelle is well described by ELBA, while all-atom data in the literature predicts a disc-like shape. To further check the consistency of the force field in reproducing the correct shapes of reverse micelles, additional simulations were performed doubling the system size. Two distinct reverse micelles were obtained both presenting the rod-like shape and correct aggregation number.