Backmapping triangulated surfaces to coarse-grained membrane models

Weria Pezeshkian (), Melanie König, Tsjerk A. Wassenaar and Siewert J. Marrink ()
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Weria Pezeshkian: University of Groningen
Melanie König: University of Groningen
Tsjerk A. Wassenaar: University of Groningen
Siewert J. Marrink: University of Groningen

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: 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.

Date: 2020
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DOI: 10.1038/s41467-020-16094-y

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