Markov State Models of Proton- and Pore-Dependent Activation in a Pentameric Ligand-Gated Ion Channel

XTC state files: contain 6-7 randomly sampled conformations from four or 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, H235Q7 - deprotonated H235Q mutant, H235Q4 - protonated H235Q mutant). 

GRO files: topology files needed for visualization of the XTC files

MDP file: simulation parameters for running the MD simulations in GROMACS

H5 files: trained Markov state models, cluster and tICA objects

Pickle files: files containing metadata of the trained MSMs

TAR folders contain all trajectories as XTC files (WT, I233T mutant and H235Q mutant at pH 4.6 and 7.0)