Data for: "Unraveling the impact of high-order silk structures on molecular drug binding and release behaviors"

The aim of the study was to investigate amorphous and crystalline silk structures in water using advanced well-tempered metadynamics simulations. In addition, the classical molecular dynamics simulations were also used to monitor drug binding and release in a neutral and acidic condition. Due to the size of this dataset (600GB) it is not available for download. For access please use the contact email listed on this page.