Simulation of the L_α lipid phase behavior using systematic coarse-graining of dioleoylphosphatidylethanolamine molecule

Among the various types of lipid phases, the bilayer structure is of particular importance in understanding the processes associated with cell membranes such as lipid membrane fusion. Hence, the research in modeling of L_α lipid phase has been a significant part of the simulation of bio-macromolecules. In this study, we have exploited the systematic coarse-graining approaches for modeling of the 1,2- dioleoylphosphatidylethanolamine (DOPE) lipid molecule. The implicit solvent coarse-grained model of the lipid molecule is composed of 14 beads so that the potential energy of the system consists terms of bonded, non-bonded, and electrostatic. Constructing the Coarse-grained model was accomplished based on the atomistic simulation of lipid molecules with the water content of 45 %wt using the methods of iterative Boltzmann inversion and inverse Monte Carlo. Although proper convergence in the bond and angle distribution functions was achieved at the end of iterative Boltzmann inversion procedure, the exact convergence in the torsion angle distribution functions and the radial distribution functions was obtained at the end of the Monte Carlo process. Using the obtained results, the lamellar L_α lipid phase was obtained in less than 10 nanoseconds. In addition, the coarse-grained potentials are capable of modeling the lipid multilayer fusion and the intermediate structure of lipidic particles.