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
Summary
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.
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.
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