Backmapping triangulated surfaces to coarse-grained membrane models
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- s41467-020-16094-y
Final published version, 3.08 MB, PDF document
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. Computer simulations of large-scale changes in membrane shape are challenging since they occur across a wide range of spatiotemporal scales. Here, authors present a multiscale algorithm that backmaps a continuum membrane model represented as a dynamically triangulated surface to its corresponding molecular model based on the coarse-grained Martini force field.
Original language | English |
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Article number | 2296 |
Journal | Nature Communications |
Volume | 11 |
Issue number | 1 |
Number of pages | 9 |
ISSN | 2041-1723 |
DOIs | |
Publication status | Published - 8 May 2020 |
Externally published | Yes |
- SPONTANEOUS-CURVATURE, MOLECULAR-DYNAMICS, FORCE-FIELD, MECHANISM, PROTEINS, GROMACS, MARTINI, TOOL
Research areas
ID: 316752526