| Autor: |
Pillaiyar, Thanigaimalai, Flury, Philipp, Krüger, Nadine, Sud, Haixia, Schäkel, Laura, Da Silva, Elany Barbosa, Eppler, Olga, Kronenberger, Thales, Nied, Tianqing, Luedtke, Stephanie, Rocha, Cheila, Sylvester, Katharina, Petry, Marvin R.I., Poso, Antti, Pöhlmann, Stefan, Gütschow, Michael, O'Donoghue, Anthony J., Xu, Yechun, Müller, Christa E., Laufer, Stefan |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| DOI: |
10.5281/zenodo.6303511 |
| Popis: |
Those files comprise trajectories of MD simulations of Mpro dimers in presence of covalently bound ligands of interest. We also provide the data for the simulation interactions and RMSD/RMSF as raw data here enclosed. Methods and ligand specifications are provided in the respective manuscript.Trajectories were generated in Desmond and are provided in this format, alternative formats or specific frames are available upon request. Numbering goes as follow 967- cov1 MPRO, PDB ID: 7LMJ (Chains C and D) apostructure - ionization HID41 968- cov1 MPRO, PDB ID: 7LMJ (Chains C and D) LN5516- ionization HID41 991- cov1 PDB ID: 7LMJ (Chains C and D) LN5519- ionization HID41 972- mers MPRO PDB ID: 4YLU (Chains A and B) apostructure - ionization HID41 973- mers MPRO PDB ID:4YLU (Chains A and B) LN5516 - ionization HID41 992- mers MPRO PDB ID:4YLU (Chains A and B) LN5519 - ionization HID41 |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
