Modeling Self-Assembly of the Surfactants into Biological Bilayer Membranes with Special Chemical Structure Using Dissipative Particle Dynamics Method

Abstract

Abstract. The aim of this study is to simulate the self-assembly of the surfactant molecules with special chemical structure and bending sti ness into bilayer membranes using a mesoscopic Dissipative Particle Dynamics (DPD) method. The surfactants are modeled with special chemical structure and bending sti ness. To con rm that the novel model is physical, we determine the interaction parameters based on matching the compressibility and solubility of the DPD system with real physics of the uid. To match the mutual solubility for binary uids, we use the relation between DPD parameters and -parameters in Flory-Huggins-type models. Unsaturated bonds can change the sti ness of a lipid membrane, which is modeled by introducing a bond bending potential. To verify our model, we investigate the e ect of surfactant structure, like chain length and sti ness of the molecules, on the properties of the modeled membrane as area per surfactant. To validate our results, we also compare them with the theoretical calculations as well as with the experimental and other existing simulations results. We show that there is a good coincidence between all of the results.

Extended robust boolean network of budding yeast cell cycle

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Improvement of Dissipative Particle Dynamics method by taking into account the particle size

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