Simulation files for "Large-scale state-dependent membrane remodeling by a transporter protein"

This dataset contains the input files and final output frames for molecular dynamics simulations of large lipid bilayers containing the elevator-like transporter proteins Glt_Ph or VcINDY. The simulations were carried out with either a coarse-grained MARTINI force-field, or the CHARMM all-atom force field. Different combinations of inward-facing and outward-facing conformations were simulated. For the trimeric Glt_Ph, we include all-inward, all-outward, or intermediate conformations in which only one or two protomers are inward-facing (named "1-in" and "2-in", respectively). For the dimeric VcINDY, we include all-in or all-out conformations. Different lipid compositions and surface tensions were simulated for the all-inward conformation of Glt_Ph. Coordinate files are provided for the start and end of each production trajectory and are named "md0" and "md1", respectively.

### Contents:

#### gltph/* 
gltph/all-atom/* - All-atom NAMD simulations 
glpth/coarse-grained/* - MARTINI NAMD simulations 

##### vcindy/* 
vcindy/coarse-grained/* - MARTINI NAMD simulations