Published September 7, 2022
| Version v1
Preprint
Open
Discovery of lipid binding sites in a ligand-gated ion channel by integrating simulations and cryo-EM
Authors/Creators
- 1. Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Solna, Sweden
- 2. Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, Solna, Sweden
Description
Clustered_frames TAR folder: contains GRO and XTC files of simulations frames clustered into five different states (0-4). State annotations are included in the file names. The state annotations "open" and "closed" represent the clusters primarily discussed in the paper.
Densities TAR folder: contains DX files of computational lipid densities.
Mutant_simulations TAR folder: contains GRO and XTC files from three mutant simulations (T274A, T274W and W217A). For each mutant there are 8 replicate simulations.
MDP file: simulation parameters for running the MD simulations in GROMACS