TS2CG as a membrane builder

Pre-print
Methods
Multi-scale
Lipid membranes
Vesicles
Author

Fabian Schuhmann, Jan A Stevens, Neda Rahmani, Isabell Lindahl, Chelsea M Brown, Christopher Brasnett, Dimitrios Anastasiou, Adrià Bravo Vidal, Beatrice J Geiger, Siewert J Marrink, and Weria Pezeshkian

Doi

https://doi.org/10.1101/2025.04.16.649160

Citation (APA 7)

Schuhmann, F., Stevens, J. A., Rahmani, N., Lindahl, I., Brown, C. M., Brasnett, C., … & Pezeshkian, W. (2025). TS2CG as a membrane builder. bioRxiv, 2025-04.

Abstract

Molecular dynamics (MD) simulations excel at capturing biological processes at the molecular scale but rely on a well-defined initial structure. As MD simulations now extend to whole-cell-level modeling, new tools are needed to efficiently build initial structures. Here, we introduce TS2CG version 2, designed to construct coarse-grained membrane structures with any desired shape and lateral organization. This version enables precise placement of lipids and proteins based on curvature preference, facilitating the creation of large, near-equilibrium membranes. Additional features include controlled pore generation and the placement of specific lipids at membrane edges for stabilization. Moreover, a Python interface allows users to extend functionality while maintaining the high performance of the C++ core. To demonstrate its capabilities, we showcase challenging simulations, including a Möbius strip membrane, a vesicle with lipid domain as continental plates (Martini globe), and entire mitochondrial membranes exhibiting lipid heterogeneity due to curvature, along with a comprehensive set of tutorials.