Non-Universal Impact of Cholesterol on Membranes: Mobility, Curvature Sensing, and Elasticity

Dataset repository - Non-Universal Impact of Cholesterol on Membranes: Mobility, Curvature Sensing, and Elasticity

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The repository contains setup files and parameter files for atomistic molecular dynamics (MD) simulations performed with the GROMACS 2020/2021/2023 series. Modified trajectories for the post-processing analysis are further included. The repositiory corresponds to the following manuscript:

Non-Universal Impact of Cholesterol on Membranes: Mobility, Curvature Sensing, and Elasticity

Nature Comm. 14, 8038 (2023)

Matthias Pöhnl, Marius F.W. Trollmann, and Rainer A. Böckmann
Computational Biology, Department of Biology, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany
Erlangen National High-Perfomance Computing Center (NHR@FAU), Erlangen, Germany
*rainer.boeckmann@fau.de

Corresponding author:

* Rainer A. Böckmann (rainer.boeckmann@fau.de)

For each simulation system, the start pdb ('name'_start.pdb), topology (.top), the simulation parameters (.mdp), the final pdb file ('name'_end.pdb) , and the simulation input file (.tpr) are provided in Membrane-Systems.zip. The different studied systems are listed in 'AA_Systems.pdf' and CG_Systems.pdf. 

Additionally, the force field files are provided in FF-Charmm.zip and FF-Martini.zip.