Exploring Peptide Nanodiscs Structure and Dynamics through Synergistic Approach of NMR Spectroscopy, SAS and MD Simulations

Experimental and molecular dynamics data of publication "Exploring Peptide Nanodiscs Structure and Dynamics through Synergistic Approach of NMR Spectroscopy, SAS and MD Simulations". Experimental data has its own README.txt in "exp" folder. Coarse-grained simulation data is in "md/cg" folder. Files ending in "_min.gro" are the starting coordinates while files ending in "_end.pdb" are the final coordinates. All-atom simulation data is in "md/aa" and "xtcs_" folders. The former contains the force fields, simulation settings, starting coordinates and topologies in appropriately titled folders, while the latter contain trajectories. Trajectories are written without water at 1 ns intervals with the nanodisc centered. Simulation system files are named based on the number of lipids, force field and starting configuration. The name contains "charmm" if it uses the CHARMM force field, otherwise it is AMBER. The name contains "pfp", "dbp" or "dba" if the starting configuration is parallel picket fence, parallel double belt or antiparallel double belt, respectively, otherwise it is MARTINI final snapshot. Note that the relative links in coarse-grained and all-atom topology files vary and need to be adjusted.