Fabian Schuhmann bio photo

Fabian Schuhmann

Niels Bohr International Academy, Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark.

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Abstract
Molecular dynamics 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 2.0, 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, the ‘Martini Globe’ and the ‘Möbius Membrane’ will be shown among others.