Molecular insights into the modulation of the 5HT2A receptor by serotonin, psilocin, and the G protein subunit Gqα

5HT2AR_models.zip: zip file with all initial input structures (.gro), topology files (.top) and MD parameters files (.mdp) for conventional MD simulations with 5HT2AR and ligands in the OBP (related to Figure 1A, Figure 2 and Figure 3A-C)

5HT2AR_models_EBP.zip: zip file with all initial input structures (.gro) and topology files (.top) for conventional MD simulations with 5HT2AR and ligands in the EBP (not used for generation of data for this article)

G_alpha_pulling_models.zip: zip file with all initial input structures (.gro), topology files (.top) and MD parameters files (.mdp) for determination of binding affinity of Gq helix (related to Figure 3D)

ligand_pulling_models.zip: zip file with all initial input structures (.gro), topology files (.top) and MD parameters files (.mdp) for determination of binding affinities of serotonin/psilocin (related to Figure 4)

5HT2AR_Gq_models.zip: zip file with all initial input structures (.gro), topology files (.top) and MD parameters files (.mdp) for conventional MD simulations with 5HT2AR and Gq (related to Figure S2)

distances_files.zip: xvg files wth distances between R173/E318 and Q262/E318 throughout the simulations (related to Figure 2)

dist.py: python script for creating Figure 2 from associated xvg files

PCA_files.zip: xvg files with 2D projection of trajectories

PCA_cluster.py: python script for conformation clustering (related to Figure 3A-C and Figure S3)

PCA.pse: PyMol session file with aligned cluster centroids (related to Figure 3A-C and Figure S3)

PCA_pymol_script.pml: PyMol script for the creation of images for Figure 3A-C

G_alpha_pulling.zip: xvg files with bootstrap profiles (bsProfs) and umbrella histograms (histo) (related to Figure 3D and Figure S4)

G_alpha_pulling.py: python scripts for creating Figure 3D and Figure S4 from associated xvg files

ligand_pulling_files.zip: xvg files with bootstrap profiles (bsProfs) and umbrella histograms (histo) (related to Figure 4, Figure S5 and Figure S6)

ligand_pulling_scripts.zip: python scripts for creating Figure 4, Figure S5 and Figure S6 from associated xvg files

RMSD_files.zip: xvg files with rmsd values (related to Figure S1A)

rmsd.py: python script for the visualization of rmsd (related to Figure S1A)

RMSF_files.zip: xvg files with rmsf values (related to Figure S1B)

rmsf.py: python script for the visualization of rmsf (related to Figure S1B)

distances_supplemental.zip: xvg files wth distances between T109/R173, R173/E318, and Q262/E318 throughout the simulations (related to Figure S2)

dist_supplemental.py: python script  for creating Figure S2 from associated xvg files