Backmapping triangulated surfaces to coarse-grained membrane models

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Abstract

Many biological processes involve large-scale changes in membrane shape. Computer simulations of these processes are challenging since they occur across a wide range of spatiotemporal scales that cannot be investigated in full by any single current simulation technique. A potential solution is to combine different levels of resolution through a multiscale scheme. Here, we present a multiscale algorithm that backmaps a continuum membrane model represented as a dynamically triangulated surface (DTS) to its corresponding molecular model based on the coarse-grained (CG) Martini force field. Thus, we can use DTS simulations to equilibrate slow large-scale membrane conformational changes and then explore the local properties at CG resolution. We demonstrate the power of our method by backmapping a vesicular bud induced by binding of Shiga toxin and by transforming the membranes of an entire mitochondrion to near-atomic resolution. Our approach opens the way to whole cell simulations at molecular detail.

Original languageEnglish
Article number2296
Number of pages9
JournalNature Communications
Volume11
Issue number1
DOIs
Publication statusPublished - 1-Dec-2020

Keywords

  • SPONTANEOUS-CURVATURE
  • MOLECULAR-DYNAMICS
  • FORCE-FIELD
  • MECHANISM
  • PROTEINS
  • GROMACS
  • MARTINI
  • TOOL

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