Parameterization of phospholipids at a Coarse Grained level. Modeling lipid membranes with SIRAH force field

BARRERA GUISASOLA, EXEQUIEL E.; PANTANO, SERGIO

Montevideo

Congreso; XLII International Congress of Theoretical Chemists of Latin Expression; 2016

Employment of GPU acceleration on molecular dynamics simulations combined with coarse grained approaches allows us to rethink modeling towards more complex biological systems, including lipid membranes in its composition. Here, we present the parameterization with SIRAH force field of three widely used phospholipids e.g. dimyristoylphosphatidylcholine (DMPC), palmitoyloleylphosphatidylcholine (POPC) and palmitoyloleylphosphatidylserine (POPS). Our goal is that of providing stable lipid bilayers fitting structural features such as area per lipid, thickness, lateral diffusion coefficients and density profiles. These structural characteristics were controlled at different temperatures observing good concordance with experimental results. Hydrophilic/hydrophobic balance was also evaluated through self-ensemble experiments of the phospholipids in a saline solution, observing micelle intermediates that evolved to a two-layer lipidic patch with the characteristic amphipatic orientation of plasmatic membranes. Finally, we will introduce a recent application of the model in the study of cell penetrating peptides with anti-cancer activity.