Data - Host-guest dynamic behavior of melatonin encapsulated in beta-cyclodextrin nanosponges

Amber topologies, input coordinates and MD trajectories for the simulations of: free melatonin in solution (gaff2+TIP3P) free beta-cyclodextrin in solution (GLYCAM-06j+TIP3P, GLYCAM-06j+OPC, GLYCAM-06j+OPC3) melatonin:beta-cyclodextrin monomeric inclusion complex in solution from three starting geometries (linear, folded1, and folded2) in solution (GLYCAM-06j+TIP3P+gaff2). nanopsonge models with acyclic (ns3, ns4, and ns5) and cyclic (ns5c and ns7c) topologies resulting from beta-cyclodextrin crosslinking with citric acid, in solution (GLYCAM-06j+TIP3P+gaff2). the same nanosponge models (3MT-ns3, 4MT-ns4, 5MT-ns5, 5MT-ns5c, and 7MT-ns7c) loaded with melatonin with 1:1 melatonin:beta-cyclodextrin ratio, in solution (GLYCAM-06j+TIP3P+gaff2). All MD trajectories are saved with an even stride of 10 ns.