Elucidating the molecular interactions of interleukin-8 protein with polyvinyl chloride nanoplastic

Original All-atom and Coarse-grain MD simulation dataset analyzing IL8-PVC polymer and nanoplastic interactions. Version 1: contains data of 1) All-atom PVC MD for Orientation 1, 2) All-atom MD of IL8 apo, 3) Umbrella sampling data of bound-state at 300 ns, 4) Simulated annelaing of PVCNP (nanoplastic), and 5) All-atom 50 ns MD of IL8-PVCNP. Version 2: contains data of 1) All-atom PVC polymer MD, Coarse-grain MD of 2) IL8 apo, and 3) PVCNP unbound, Version 3: contains data of 1) All-atom PVC MD for Orientation 2, 2) IL8 PROPKA result, and 3) Umbrella sampling data of bound-state at 500 ns, and 4) All-atom 100 ns MD of IL8-PVCNP Version 4: contains triplicte data of Coarse-grain MD of PVCNP-IL8 complex