A Multi-Scale Approach to Membrane Remodeling Processes

Weria Pezeshkian, Melanie König, Siewert J. Marrink, John H. Ipsen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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We present a multi-scale simulation procedure to describe membrane-related biological processes that span over a wide range of length scales. At macroscopic length-scale, a membrane is described as a flexible thin film modeled by a dynamic triangulated surface with its spatial conformations governed by an elastic energy containing only a few model parameters. An implicit protein model allows us to include complex effects of membrane-protein interactions in the macroscopic description. The gist of this multi-scale approach is a scheme to calibrate the implicit protein model using finer scale simulation techniques e.g., all atom and coarse grain molecular dynamics. We previously used this approach and properly described the formation of membrane tubular invaginations upon binding of B-subunit of Shiga toxin. Here, we provide a perspective of our multi-scale approach, summarizing its main features and sketching possible routes for future development.

Original languageEnglish
Article number59
JournalFrontiers in Molecular Biosciences
Number of pages7
Publication statusPublished - 23. Jul 2019


  • dynamic triangulated surfaces
  • implicit protein model
  • Martini coarse-grain simulation
  • membrane remodeling
  • Shiga toxin
  • simulation of continuum model

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