TS2CG as a Membrane Builder

Fabian Schuhmann

doi:10.1021/acs.jctc.5c00833

TS2CG as a Membrane Builder

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‪Siewert J. Marrink *

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Weria Pezeshkian *

DOI：10.1021/acs.jctc.5c00833

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Abstract

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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 domains as continental plates (Martini globe), and entire mitochondrial membranes exhibiting lipid heterogeneity due to curvature, along with a comprehensive set of tutorials.

TS2CG as a Membrane Builder

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