Last modified by giuliadarrigo on 2023/06/26 14:11
From version 7.1
edited by dariak
on 2020/09/16 14:38
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

Summary

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Title
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1 -Computation of Protein-Ligand unbinding rates
1 +Molecular Tools: computation of unbinding rates
Author
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1 -XWiki.dariak
1 +XWiki.giuliadarrigo
Content
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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 -= My Collab's Extended Title =
5 +(((
6 += Molecular Tools: computation of unbinding rates =
7 +)))
6 6  
7 -My collab's subtitle
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
8 8  )))
9 9  )))
10 10  
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14 14  (((
15 15  = What can I find here? =
16 16  
17 -* Notice how the table of contents on the right
18 -* is automatically updated
19 -* to hold this page's headers
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 -Describe the audience of this collab.
30 +All EBRAINS users
31 +
32 +
33 +(% class="text-uppercase" %)Jupyter notebooks:
34 +
35 +(% class="box" %)
36 +(((
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
24 24  )))
25 25  
26 26  
46 +
47 +)))
48 +
49 +
27 27  (% class="col-xs-12 col-sm-4" %)
28 28  (((
29 29  {{box title="**Contents**"}}
workflow.png
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1 +XWiki.dariak
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1 +97.3 KB
Content
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Description
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1 -Ths collab represent a workflow for computation of relative unbinding rates of protein-ligand complexes using tauRAMD (Random Acceleration Moleular Dynamics) approach.
1 +Ths collab represent a workflows for computation of relative unbinding rates of protein-ligand and protein-protein complexes using tauRAMD (Random Acceleration Moleular Dynamics) approach.
owner
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1 +dariak
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