Last modified by giuliadarrigo on 2023/06/26 14:11
From version 14.1
edited by dariak
on 2020/09/22 22:51
Change comment: There is no comment for this version
To version 35.1
edited by giuliadarrigo
on 2023/06/14 09:06
Change comment: There is no comment for this version

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1 -Molecular Tools 2: computation of unbinding rates
1 +Molecular Tools: computation of unbinding rates
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1 -XWiki.dariak
1 +XWiki.giuliadarrigo
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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 -= Molecular Tools 2: computation of unbinding rates =
5 +(((
6 += Molecular Tools: computation of unbinding rates =
7 +)))
6 6  
7 -Authors:  D. Kokh
9 +This collab contains a set of tools and tutorials for analysing and computing unbinding rates of protein-small molecule and protein-protein complexes.
8 8  
9 -The collab is under development
11 +Authors:  D. Kokh, G. D'Arrigo, R. Wade
10 10  )))
11 11  )))
12 12  
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16 16  (((
17 17  = What can I find here? =
18 18  
19 -* A workflow that helps to setup, carry out, and analyze dissociation of protein-drug and protein-protein complexes
21 +Jupyter Lab workflows that help to set up, carry out and analyze dissociation of protein-drug and protein-protein complexes.
20 20  
23 +
24 +(% style="text-align:center" %)
25 +[[image:workflow.png||alt="tauRAMD_workflow"]]
26 +
27 +
21 21  = Who has access? =
22 22  
23 23  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/hub/user-redirect/lab/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011>>url: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/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]]
24 24  )))
25 25  
26 26  
48 +
49 +
50 +)))
51 +
52 +
27 27  (% class="col-xs-12 col-sm-4" %)
28 28  (((
29 29  {{box title="**Contents**"}}
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