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Elucidating the molecular interactions of interleukin-8 protein with polyvinyl chloride nanoplastic
Summary
Researchers developed a molecular simulation dataset using all-atom and coarse-grain MD techniques to analyze how the inflammatory cytokine interleukin-8 (IL-8) interacts with polyvinyl chloride (PVC) nanoplastics, including umbrella sampling and simulated annealing methods to characterize binding states.
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