Molecular Mechanisms and Probe-Dependent Effects of Clinically Relevant GABAA Receptor Modulators

#Molecular Mechanisms and Probe-Dependent Effects of Clinically Relevant GABAA Receptor Modulators datasetThis repository contains the molecular dynamics (MD) simulation data used in the manuscript:"Molecular Mechanisms and Probe-Dependent Effects of Clinically Relevant GABAA Receptor Modulators"## ContentsThe dataset includes raw topology files (.gro, .psf, .crd) and trajectory files (.xtc) for each system analyzed in the study.Additionally included are all PLUMED input (.dat, .ptc) files and COLVAR outputs to allow for easy replication of the findings showcased in the analysis.Each simulation subdirectory is organized by:- Ligand- Protein/PDB- Additional Enhanced Sampling## Directory StructureSupporting_Material/├── Bicuculline_6X3S/├── Diazepam_6X3X/├── Etomidate_6X3V/├── Flumazenil_6X3U/├── Only_GABA_6X3Z/├── Phenobarbital_6X3W/├── Picrotoxin_desensitized_6X40/├── Propofol_6X3T/├── Zolpidem_8DD2/└── README## Example File NamingFor the Flumazenil GABA cobound system:- Supporting_Material/Flumazenil_6X3U/Within the directory are contained:- Starting inputs for preparation in CHARMM-GUI (*_prepared.pdb)- The starting structures generated using CHARMM-GUI- Folders with all the trajectories (1-3)## UsageThese data files can be used to:- Reproduce the analyses in the manuscript- Perform additional studies based on this data