Last modified by giuliadarrigo on 2023/06/26 14:11
From version 34.1
edited by giuliadarrigo
on 2023/05/10 09:11
Change comment: There is no comment for this version
To version 14.1
edited by dariak
on 2020/09/22 22:51
Change comment: There is no comment for this version

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1 -Molecular Tools: computation of unbinding rates
1 +Molecular Tools 2: computation of unbinding rates
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1 -XWiki.giuliadarrigo
1 +XWiki.dariak
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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 -(((
6 -= Molecular Tools: computation of unbinding rates =
7 -)))
5 += Molecular Tools 2: 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.
7 +Authors:  D. Kokh
10 10  
11 -Authors:  D. Kokh, G. D'Arrigo, R. Wade
9 +The collab is under development
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.
19 +* A workflow 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
31 -
32 -
33 -(% class="text-uppercase" %)Jupyter notebooks:
34 -
35 -(% class="box" %)
36 -(((
37 -**Computation of Protein-Ligand Unbinding rates**: 
38 -
39 -[[https:~~/~~/lab.ch.ebrains.eu/user/giuliadarrigo/lab/workspaces/auto-e/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011/Jupyter_Notebooks>>https://lab.ch.ebrains.eu/user/giuliadarrigo/lab/workspaces/auto-e/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011/Jupyter_Notebooks]]
40 -
41 -
42 -**Computation of Protein-Protein Unbinding rates**:  Jupyter Notebooks/PP-kinetics.ipynb
43 -
44 -[[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]]
45 45  )))
46 46  
47 47  
48 -
49 -
50 -)))
51 -
52 -
53 53  (% class="col-xs-12 col-sm-4" %)
54 54  (((
55 55  {{box title="**Contents**"}}
workflow.png
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