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

Antonio de Nicola, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1-16
Number of pages16
JournalTheoretical Chemistry Accounts
Volume131
Issue number3
DOIs
Publication statusPublished - 2012 Mar 1

Keywords

  • Coarse-graining
  • Lipids
  • Molecular dynamics
  • Self-consistent field theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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