Human erythrocyte plasma membrane simulations

This repository contains all the simulation data produced in our study of the human erythrocyte plasma membrane. The simulation data includes both coarse-grained and all-atom resolution simulations, stored in the following repositories owing to large file sizes:

Coarse-grained simulations (all files in the current repository): 

cg_analysis.zip: Analysis scripts, data, and graphs

cg_setup.zip: Setup scripts, MDP files, topology and parameter files

iter0.zip, iter1.zip, iter2.zip: Simulation iterations to equilibrate the membrane cholesterol asymmetry and packing area

D-erythro sphingoid motif variant:

Part 1: https://doi.org/10.5281/zenodo.18410613

Part 2: https://doi.org/10.5281/zenodo.18470516

3-keto sphingoid motif variant:

Part 1: https://doi.org/10.5281/zenodo.18479188

Part 2: https://doi.org/10.5281/zenodo.18479447

Phyto sphingoid motif variant:

Part 1: https://doi.org/10.5281/zenodo.18482504

Part 2: https://doi.org/10.5281/zenodo.18482789

Part 3: https://doi.org/10.5281/zenodo.18483613

Dihydro sphingoid motif variant:

Part 1: https://doi.org/10.5281/zenodo.18480357

Part 2: https://doi.org/10.5281/zenodo.18481480

Simulation repositories also include analysis scripts and graphs used to produce Figures 2, 4, 5, 6, 7, 8, 9, 10, and 11 of the corresponding article (DOI pending).