Dataset for "Neural Membrane Lipids Govern Graphene-Based Nanomaterial Adsorption, Insertion, and Myelin Reorganization"

Dataset for "Neural Membrane Lipids Govern Graphene-Based Nanomaterial Adsorption, Insertion, and Myelin Reorganization" Dataset contains: Supporting Information (PDF): Table S1: Overview of the prepared graphene structures; Tables S2-S6: Used atom types in graphene and lipids; Table S7: Lipid composition; Tables S8-S9: Simulation setups; Table S10: Occurrence of binding modes of GBM on the membranes; Tables S12-S16: Membrane structural parameters; Table S17: Mean undulation of GBM; Tables S18-S21: Parameters of GBM-membrane interactions; Figure S1: Adsorption of GBM on MB; Figure S2: Lipid reorganization in context of GBM size; Figure S3: Water near adsorbed GBM flake; Figure S4: CH-π interaction; Figure S5: Role of GLCR in intermolecular interactions; Figure S6: Role of GLCR in interactions with small graphene flakes; Figure S7: Comparison of membrane insertion depth of a small material flakes; Figure S8: Lipid extraction induced by fixed material position; Figure S9: Evolution of free-energy profiles in PMF calculations. Supporting data (XLSX): averaged values from the performed analyses; averaged values of the local lipid composition surrounding G/rGO/GO flakes in the MYE membrane systems (excluding infinite-sheet models). MDPs.zip: Simulation protocols for GROMACS TOPs.zip: Topologies and itp files for individual membrane types and graphene-based materials Figures_main.zip: Figures and corresponding datasets from the main text Structures.zip: Starting structures (GRO), run input files (TPR) and final structures (GRO) for individual replicas. The file names are Membrane_Material_size/coverage(_replica), consistently with their use in the manuscript. Skipped trajectories (XTC) for individual replicas. The file names are Membrane_Material_size+coverage_replica.xtc, consistently with their use in the manuscript. The trajectories are uploaded in zipped folders with replicates for each system.