Data for the manuscript entitled 'The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases'

The repository includes molecular dynamics (MD) simulation input files and post-processing scripts relevant to the study presented in the manuscript entitled "The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases" by T. Manivarma et al., published in Redox Biology.The MD simulation inputs cover all simulation steps, including a Tcl script that facilitates water penetration into the membrane.The Jupyter Notebook files contain:(i) Analysis of crystallographic waters in LOX family members using WatFinder via the ProDy API.(ii) Analysis of oxygen clusters in PDB frames extracted from the MD simulations.