Published October 21, 2022
| Version 0.0.1
Dataset
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Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations
Creators
- 1. International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland
Description
# *"Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations"*
The input files and data used for the paper *"Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations"* are separated in the different folders depending stage they belong to.
## Folders
1. **01_inputs:** The MD trajectory of DhaA used (only protein atoms present)
2. **02_sliced_trajectory:** The CAVER3 results for the sliced trajectory (eight parts)
3. **03_sliced_filtered:** Filtered CAVER3 results and results from the divide-and-conquer approach
4. **04_full_trajectory:** The CAVER3 results for the full trajectory analysis
5. **05_guided_example:** Guided example for the divide-and-conquer approach
Files
README.md
Files
(2.9 GB)
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