Datasets supporting Haloi et al. Communications Biology

This file includes datasets used in Haloi et al. - Communications Biology. Title of the manuscript "Structural Basis of Complex Formation Between Mitochondrial Anion Channel VDAC1 and Hexokinase-II".<br>Fig2_PanelA_HMMM.psf, Fig2_PanelA_HMMM_frame_0, Fig2_PanelA_HMMM_frame_200ns: Initial and final, membrane-bound configurations of HKII-N in a representative HMMM MD trajectory. These files can be directly open using VMD.<br><br>Fig2_PanelA_full.psf, Fig2_PanelA_full_frame_200ns.pdb: Final, membrane-bound configurations of HKII-N in a representative full-membrane MD trajectory. These files can be directly opened using VMD.<br><br>Fig2_PanelB.xlsx: Insertion depth of H-anchor residue I2 into the membrane, calculated using the HMMM and full-membrane MD simulations. <br>Fig2_PanelC.xlsx: Insertion depth of the H-anchor residues (1-27) into the membrane, calculated using the full-membrane MD simulation.<br>Fig3_PanelA.xlsx: Tilt angle of the H-anchor, calculated using the BD and MD simulation.<br>Fig3_PanelD.xlsx: X-Y coordinates of the center of mass of H-anchor, calculated using the trajectories from all 100 independent BD replicates.<br><br>Fig3_PanelE_HKV1.psf, Fig3_PanelE_HKV1.pdb: Final configuration membrane-embedded HKII/VDAC1 complex (HKV1). These files can be directly opened using VMD.<br><br>Fig4_PanelB_HKV1.xls: Radius profile of the VDAC1 pore in HKV1.<br><br>Fig4_PanelB_VDAC1.xls: Radius profile of the VDAC1 pore in VDAC1 alone.<br><br>Fig4_PanelD.xlsx: The cumulative net number of channel-crossing events by Chloride and Sodium, tracked over the time course of a representative MD simulation for VDAC1 or the HKV1 complex.<br><br>Fig5_Electrophysilogy.xlsx: Values of our electrophysiology data points. <br><br>Fig6_PanelA.xlsx: X-Y coordinates of the center of mass (C.O.M) of H-anchor, calculated using the trajectories from all 100 independent BD replicates of WT- and S215phosphorylated-VDAC1 system.<br><br>Fig6_PanelB.xlsx: Z-coordinate (perpendicular to the membrane normal) values of VDAC1 residues, calculated using the full-membrane VDAC1-alone MD simulation.<br>