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Scientists identified the plasma membrane in the 1890s and its principal chemical components (lipids and proteins) by 1915. The model for plasma membrane structure, proposed in 1935 by Hugh Davson and James Danielli, was the first model to be widely accepted in the scientific community. The model was based on the plasma membrane's "railroad track" appearance in early electron micrographs. Davson and Danielli theorized that the plasma membrane's structure resembled a sandwich...
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Updated: Sep 9, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
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TS2CG as a Membrane Builder.

Fabian Schuhmann1, Jan A Stevens2, Neda Rahmani1

  • 1Niels Bohr International Academy, Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, Copenhagen 2100, Denmark.

Journal of Chemical Theory and Computation
|September 2, 2025
PubMed
Summary
This summary is machine-generated.

TS2CG version 2 efficiently builds coarse-grained membrane structures for molecular dynamics simulations. This tool enables precise lipid and protein placement, facilitating complex whole-cell modeling and large-scale membrane simulations.

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Area of Science:

  • Computational biology
  • Biophysics
  • Materials science

Background:

  • Molecular dynamics (MD) simulations require well-defined initial structures.
  • Current MD methods face challenges in whole-cell modeling due to complex initial structure requirements.
  • Efficient tools for building large-scale, near-equilibrium membrane structures are needed.

Purpose of the Study:

  • Introduce TS2CG version 2 for constructing coarse-grained membrane structures.
  • Enable precise placement of lipids and proteins based on curvature preference.
  • Facilitate the creation of complex membrane architectures for advanced simulations.

Main Methods:

  • TS2CG version 2 utilizes a C++ core for high performance.
  • A Python interface allows for extended functionality and customization.
  • The tool supports controlled pore generation and lipid placement at membrane edges.

Main Results:

  • TS2CG version 2 successfully constructs membrane structures with desired shapes and lateral organization.
  • Demonstrated capabilities include modeling a Möbius strip, a "Martini globe" vesicle with lipid domains, and mitochondrial membranes.
  • Simulations show lipid heterogeneity influenced by membrane curvature.

Conclusions:

  • TS2CG version 2 is a powerful tool for building complex coarse-grained membrane models.
  • It significantly advances the feasibility of large-scale and whole-cell MD simulations.
  • The software provides a flexible platform for researchers to explore membrane biophysics.