SiMPLISTIC: A novel pairwise potential for implicit solvent lipid simulations with single-site models

Implicit solvent, coarse-grained models with pairwise interactions can access the largest length and time scales in molecular dynamics simulations, owing to absence of a huge number solvent particles, smaller interaction sites model molecules, lack fast sub-molecular degrees freedom. In this paper, we describe maximally for lipids implicit water. The is called ‘SiMPLISTIC’, which abbreviates ‘ Si ngle-site M odel P airwise L ipids I mplicit S olvent T uneable ntrinsic C urvature ’. SiMPLISTIC rapidly self-assemble into realistic non-lamellar lamellar phases such as inverted micelles bilayers, spontaneous curvature phase being determined by single free parameter model. Model membrane simulations show satisfactory fluid gel no interdigitation or tilt. follow rigid body suggested empirical studies, generate bilayer elastic properties consistent experiments other simulations. also simulate mixtures that differ their packing length, latter leading phenomenon hydrophobic mismatch driven domain formation. has large scope due its speed, conceptual computational simplicity, versatility. Applications may range from large-scale academic industrial research on various lipid-based systems, lyotropic liquid crystals, biological biomimetic membranes, vectors drug gene delivery, fast, lightweight, interactive gaining insights self-assembly, lipid polymorphism biomembrane organization among others. • coarse-grained, phenomenological tunable parameter. meant be faster/cheaper than competing target length- & time-scales. Molecular using easily meso- macroscopic scales. This first reproduce experiments. implicit-solvent form through unassisted self-assembly.