Data - Host-guest dynamic behavior of melatonin encapsulated in beta-cyclodextrin nanosponges
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https://zenodo.org/record/13839360
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资源简介：
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.
创建时间：
2024-10-12
