Dataset for "Unconventional Cleavage mechanism of XBP1 mRNA by IRE1 RNase"

IRE1_XBP1_Docked.zip contains the pdb files of the docked xbp1 toward monomers A and B in the IRE1 dimer.<br> MD.tar.gz contains the 7 restrained MD simulations followed by 50 ns unrestrained MD run. The extension for the final unrestrained MD (50 ns to 200 ns) has been uploaded as MD_extension.tar.gz<br> QMMMM_MD.tar.gz contains the trajectory files of the QMMM WT_MetaD simulation.<br> QMMMMD_High.mp4 is a high quality video file showing the XBP1 cleavage by IRE1 during QMMM_MD simulation.