Last modified by giuliadarrigo on 2023/06/26 14:11
From version 21.1
edited by dariak
on 2020/10/11 15:30
Change comment: There is no comment for this version
To version 33.1
edited by giuliadarrigo
on 2022/09/17 10:29
Change comment: There is no comment for this version

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1 +XWiki.giuliadarrigo
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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 +(((
5 5  = 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 -//This 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 -* Jupyter Lab workflows that helps to setup, carry out, and analyze dissociation of protein-drug and protein-protein complexes
21 +Jupyter Lab workflows that helps to setup, 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
24 24  
25 25  
26 -(% class="text-uppercase" %)Jupiter notebooks:
33 +(% class="text-uppercase" %)Jupyter notebooks:
27 27  
28 28  (% class="box" %)
29 29  (((
30 -[[https:~~/~~/lab.ebrains.eu/user/dariak/lab/tree/drive/Shared%20with%20groups/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]]
37 +**Computation of Protein-Protein Unbinding rates**:  Jupyter Notebooks/PP-kinetics.ipynb
38 +
39 +[[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]]
40 +
41 +
42 +**Computation of Protein-Ligand Unbinding rates**:  under development
31 31  )))
32 32  
33 33  
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