Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases

• DOI: 10.1007/s00214-012-1167-1
• Publication Date: 2012-03-01T04:44:34Z
• Authors: Antonio De Nicola; Ying Zhao; Toshihiro Kawakatsu; Danilo Roccatano; Giuseppe Milano
• Keywords: Transferability; Force Field; Particle (ecology); Dissipative particle dynamics

In the framework of a recently developed scheme for a hybrid particle-field simulation technique where self-consistent field theory and molecular dynamics simulation method are combined, specific coarse-grained models for aqueous solutions of phospholipids have been validated. In particular, the transferability of the model in the correct reproduction of non-lamellar phases has been validated against reference particle–particle simulations. By varying the water content, the proposed model is able to correctly describe the different morphologies that are experimentally observed such as micelles and reverse micelles. The lower computational costs of the hybrid techniques allow us to perform simulations of large-scale systems that are needed to investigate the applications of self-assembled structures of lipids in nanotechnologies.