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

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.

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Acknowledgments

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 (http://www.enea.it) for using the ENEA-GRID and the HPC facilities CRESCO (http://www.cresco.enea.it) 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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Correspondence to Giuseppe Milano.

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Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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De Nicola, A., Zhao, Y., Kawakatsu, T. et al. Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases. Theor Chem Acc 131, 1167 (2012). https://doi.org/10.1007/s00214-012-1167-1

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Keywords

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