Project ID: plumID:22.022
Name: Modulation of Multidrug Resistance Protein 1 - mediated transport processes by the antiretroviral drug ritonavir
Archive: https://github.com/IsabellGrothaus/Data_repository/raw/main/Arend_Grothaus_2022_PLUMED.zip
Category: bio
Keywords: RMSD, protein-ligand interactions
PLUMED version: 2.7
Contributor: Isabell Grothaus
Submitted on: 29 Apr 2022
Publication: C. Arend, I. L. Grothaus, M. Waespy, L. C. Ciacchi, R. Dringen, Modulation of Multidrug Resistance Protein 1-mediated Transport Processes by the Antiviral Drug Ritonavir in Cultured Primary Astrocytes. Neurochemical Research. 49, 66–84 (2023)
PLUMED input files
| File | Compatible with |
|---|---|
| …rend_Grothaus_2022_PLUMED/plumed_rmsd_GSH+rito.dat |   |
| Arend_Grothaus_2022_PLUMED/plumed_rmsd_GSH.dat | |
Last tested: 16 Jan 2025, 20:28:37
Project description and instructions
Plumed files for the calculation of RMSD values for ligand molecules, associated to a protein. Ref*.pdb files assign which atoms are used in the RMSD calculation by setting values in the B-factor column to 0 (exclusion) or 1 (inclusion).
Submission history
[v1] 29 Apr 2022: original submission
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