Published March 19, 2024 | Version 2.0
Dataset Open

Data supporting: "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor"

Description

In this repository we deposited trajectories and input files for the paper "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor".

The data is organised as follow:

 

DATA:

CA / NA / NO_IONS / NEUTRAL

  • centroid.pdb                                         # centroid calculated with GMX
  • step5_input.gro                                         # input file from CHARMM GUI
  • topol.top                                         # topol file from CHARMM GUI
  • MDPs                                         # folder containing mdp files from CHARMM GUI
  • toppar                                         # folder containing topology files from CHARMM GUI                

 

TRJs:

CA / NA / NO_IONS / NEUTRAL

  • ref.pdb                                           # reference pdb file
  • trj1.xtc                                           # trajectory from replica 1
  • trj2.xtc                                           # trajectory from replica 2
  • trj3.xtc                                           # trajectory from replica 3
  • trj4.xtc                                           # trajectory from replica 4
  • trj5.xtc                                           # trajectory from replica 5
  • trj6.xtc                                          # trajectory from replica 6 (NEUTRAL only)

Files

DATA.zip

Files (32.4 GB)

Name Size
md5:1df44f465cc93e46bb87d24ece7fb755
6.6 MB Preview Download
md5:e3cc98c6d7bd4ab72e73d0edf80d1f31
32.4 GB Preview Download

Additional details

Funding

Deutsche Forschungsgemeinschaft
''Functional Dynamics of Ion Channels and Transporters - DynIon'', project P6, to M.A.-P. FOR2518

References