Molecular Dynamics simulation data for manuscript "Lipid trapping slows ball-and-chain inactivation in a calcium-activated potassium channel"

The MthK channel, a homolog of BK channels, undergoes inactivation via its N-terminus. This inactivation is slowed with increasing bilayer thickness. Molecular dynamics (MD) simulations are used here to examine the effect of bilayer thickness on gate size and then to examine interactions of the N terminus using Bias-Exchange Metadynamics. Provided here are: Gromacs Bias-Exchange Metadynamics for the full MthK protein in C14 (DZPC) or C22 (DEPC) lipid biayers in 3:1 ratio with POPG. 12 replicas are included for each model, with input, initial and final structures. NAMD inputs, PSFs, starting and final coordinates for MD simulations of the MthK ion channel in C14 (DZPC), C16 (DGPC), C18 (DOPC), C20 (DYPC) and C22 (DEPC) bilayers in 3:1 ratio with POPG. Between 2 and 4 systems are included for each bilayer. The pore-only channel model includes all protein, lipids, water molcules and ions. Anton2 input and starting system for the full MthK protein for C14 and C22 lipid bialyers as above (2 systems each) including all protein, lipids, water and ions. Also included are initial and final structures without water.