Last modified by giuliadarrigo on 2023/06/26 14:11
From version 37.1
edited by giuliadarrigo
on 2023/06/14 09:42
Change comment: There is no comment for this version
To version 25.1
edited by dariak
on 2021/01/17 10:06
Change comment: Uploaded new attachment "workflow.png", version {1}

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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 -(((
6 -= Molecular Tools: computation of dissociation rates =
7 -)))
5 += Molecular Tools: computation of unbinding rates =
8 8  
9 -This collab contains a set of tools and tutorials for analysing and computing unbinding rates of protein-small molecule and protein-protein complexes.
10 -
11 -Authors:  D. Kokh, G. D'Arrigo, R. Wade
7 +Authors:  D. Kokh
12 12  )))
13 13  )))
14 14  
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18 18  (((
19 19  = What can I find here? =
20 20  
21 -Jupyter Lab workflows that help to set up, carry out and analyze dissociation of protein-drug and protein-protein complexes.
17 +* Jupyter Lab workflows that helps to setup, carry out, and analyze dissociation of protein-drug and protein-protein complexes
22 22  
23 -
24 -(% style="text-align:center" %)
25 -[[image:workflow.png||alt="tauRAMD_workflow"]]
26 -
27 -
28 28  = Who has access? =
29 29  
30 30  All EBRAINS users
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34 34  
35 35  (% class="box" %)
36 36  (((
37 -**Computation of Protein-Ligand Unbinding rates**: 
38 -
39 -[[https:~~/~~/lab.ch.ebrains.eu/hub/user-redirect/lab/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011/Jupyter_Notebooks>>https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011/Jupyter_Notebooks]]
40 -
41 41  **Computation of Protein-Protein Unbinding rates**:  Jupyter Notebooks/PP-kinetics.ipynb
42 42  
43 43  [[https:~~/~~/lab.ebrains.eu/user/dariak/lab/tree/drive/Shared%20with%20all/Molecular%20Tools:%20computation%20of%20%20unbinding%20rates%20>>https://lab.ebrains.eu/user/dariak/lab/tree/drive/Shared%20with%20groups/Molecular%20Tools:%20computation%20of%20%20unbinding%20rates%20]]
44 -)))
45 45  
46 46  
33 +**Computation of Protein-Ligand Unbinding rates**:  under development
34 +)))
47 47  
36 +
48 48  
49 49  )))
50 50  
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