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Coarse-Grained Molecular Dynamics for Copolymer-Vesicle Self-Assembly. Case Study: Sterically Stabilized Liposomes

  • Alexander KantardjievEmail author
  • Pavletta Shestakova
Conference paper
  • 401 Downloads
Part of the Springer Proceedings in Complexity book series (SPCOM)

Abstract

We carried out a series of coarse-grained molecular dynamics simulations of liposome-copolymer systems in an attempt to understand the effect of copolymer structure and concentration on vesicle closure. Coarse graining implies fewer degrees of freedom, cheaper potential calculation, smoother potential surfaces, and larger time steps. In this way reliability and accuracy of fine grained (FG), i.e., atomistic models, is combined with the efficiency of a reduced representation. Such a powerful approach helped our million atoms simulations to yield hundreds of nanoseconds trajectories starting from a randomized distribution of lipid molecules DPPC and Cholesterol plus varying concentration of copolymers with lipid mimetic units in explicit solvent (order of million water molecules). Simulation data is successfully verified against experimental DOSY-NMR results. The consistency of the theoretical evidence and experimental observation provides insight into the factors governing liposome-polymer stability with both fundamental and practical consequences.

Keywords

Ethylene Oxide Ethylene Oxide Large Time Step Molecule DPPC Berendsen Barostat 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer International Publishing Switzerland 2017

Authors and Affiliations

  1. 1.Institute of Organic Chemistry with Centre of Phytochemistry, NMR Lab, Bulgarian Academy of SciencesSofiaBulgaria

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