Molecular dynamics data for the article "Decoding ATP‑Competitive Catalytic Inhibition of Type IIA Topoisomerases by Substituted 4,5'‑Bithiazoles"

In Topo_II_inhibition.zip MD simulation data are provided for three sub-sections of the paper. The starting conformation (first_frame.pdb), topology (nowater.top), as well as the stripped and wrapped trajectory (full_nowater.dcd) files are given for all MD replicas presented in the paper. The same starting conformations are available in the main directory, along with a movie of the tilting and twisting motions (tilting_twisting.mp4).