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 MilanoEmail author
Regular Article
Part of the following topical collections:
  1. Barone Festschrift Collection


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.


Coarse-graining Molecular dynamics Self-consistent field theory Lipids 



This paper is dedicated to Vincenzo Barone for his 60th birthday. G. M. is particularly beholden to Vincenzo who drove his first steps into the fascinating world of theoretical chemistry. G. M. thanks MIUR (PRIN2008 and FIRB “RETE ITALNANONET”) for financial support and the HPC team of Enea ( for using the ENEA-GRID and the HPC facilities CRESCO ( in Portici, Italy. D. R. and G. M. thank Deutschen Forschungsgemeinschaft (DFG) for funding in the framework of the project “The study of detailed mechanism of polymers/biological membrane interactions using computer simulation” (RO 3571/3-1). T. K. thanks the Grant-in-Aid for Science from the Ministry of Education, Culture, Sports, Science and Technology, Japan on the Priority Area “Soft Matter Physics”.


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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Antonio De Nicola
    • 1
    • 2
  • Ying Zhao
    • 1
  • Toshihiro Kawakatsu
    • 3
  • Danilo Roccatano
    • 4
  • Giuseppe Milano
    • 1
    • 2
    Email author
  1. 1.Dipartimento di Chimica e BiologiaUniversità di SalernoFiscianoItaly
  2. 2.IMAST Scarl-Technological District in Polymer and Composite EngineeringPorticiItaly
  3. 3.Department of PhysicsTohoku UniversitySendaiJapan
  4. 4.Jacobs University BremenBremenGermany

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