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

<p>Amber topologies, input coordinates and MD trajectories for the simulations of:</p> <ul> <li>free melatonin in solution (gaff2+TIP3P)</li> <li>free beta-cyclodextrin in solution (GLYCAM-06j+TIP3P, GLYCAM-06j+OPC, GLYCAM-06j+OPC3)</li> <li>melatonin:beta-cyclodextrin monomeric inclusion complex in solution from three starting geometries (linear, folded1, and folded2) in solution (GLYCAM-06j+TIP3P+gaff2).</li> <li>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).</li> <li>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).</li> </ul> <p>All MD trajectories are saved with an even stride of 10 ns.</p>