Published March 10, 2021
| Version v1
Journal article
Open
Markov State Models of Proton- and Gate-Dependent Activation in a Pentameric Ligand-Gated Ion Channel
- 1. Science for Life Laboratory & Swedish e-Science Research Center, Department of Applied Physics, KTH Royal Institute of Technology, Solna, Sweden
- 2. Department of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark
- 3. Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, Solna, Sweden
Description
XTC files: contain 6-7 randomly sampled conformations from five clusters (state1-5) obtained from each Markov state model (WT7 - deprotonated wild-type, WT4 - protonated wild-type, I233T7 - deprotonated I233T mutant, I233T4 - protonated I233T mutant).
GRO files: topology files needed for visualization of the XTC files
MDP file: simulation parameters for running the MD simulations in GROMACS
Files
Files
(9.7 MB)
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