Cyathula prostrata herpes-zoster study: molecular-dynamics trajectories (GROMACS, 4 x 50 ns)

Production molecular-dynamics trajectories (GROMACS prod.xtc, 4 x 50 ns) and run inputs (portable run input .tpr, topology .top/.itp, starting/final structures .gro, run parameters .mdp) for the four protein-ligand complexes simulated in the manuscript on Cyathula prostrata and herpes zoster: Decursinol angelate-TNF-alpha (PDB 2AZ5), Carnosol-TNF-alpha (2AZ5), Decursinol angelate-COX-2 (5IKR) and Arnicolide D-NF-kB p65 (1IKN). Files are grouped as per-complex tar archives (cpmd_.tar) plus the MD analysis scripts (cpmd_scripts_readme.tar). The Arnicolide D-NF-kB trajectory is the assembled 50-ns run (segmented then concatenated) on which the manuscript analysis was performed. Companion to the analysis-code and processed-data archive (DOI 10.5281/zenodo.21231404). Raw UHPLC-HRMS metabolomics data are deposited separately in MetaboLights. FILE NOTE: the Arnicolide D-NF-kB archive is split into 120 MB parts due to upload-size limits; reassemble with: cat cpmd_ArnicolideD_NFkB.tar.part* > cpmd_ArnicolideD_NFkB.tar then tar xf cpmd_ArnicolideD_NFkB.tar