Homology modelling, molecular docking and molecular dynamics simulations of wild type and mutant human CYP2J2 with three polyunsaturated fatty acids

This is the "parent" repository for the Data Note : "­Molecular dynamics simulations of the interaction of wild type and mutant human CYP2J2 with polyunsaturated fatty acids" by Abelak, Bishop-Bailey and Nobeli. It contains a document (Abelak_etal_Methods.pdf) describing the methods used to produce the data here and the data in all repositories supplementing it. It also contains a shell script (create_sim4_repeats.sh) that is typical of those used to set up the molecular dynamics simulations in the repositories supplementing this one. Finally, it contains the results of the homology modelling and docking simulations that formed the starting points for the molecular dynamics simulations in this study. Description of files in this dataset: C2J2_min3_mod_noH.pdb : Homology model of the wild type CYP2J2 built from an alignment of templates with PDB ids: 1SUO, 2P85, 3EBS and 1Z10. docking_wild_type_C2J2.zip : Nine docked poses of arachidonic acid docked to the homology model of the wild type CYP2J2. Details of how this data was produced is available in the Abelak_etal_Methods.docx document.Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory