Last modified by giuliadarrigo on 2023/06/26 14:11
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6 = Molecular Tools: computation of dissociation rates =
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9 This collab contains a set of tools and tutorials for analysing and computing unbinding rates of protein-small molecule and protein-protein complexes.
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11 Authors:  D. Kokh, G. D'Arrigo, R. Wade
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19 = What can I find here? =
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21 Jupyter Lab workflows that help to set up, carry out and analyze dissociation of protein-drug and protein-protein complexes.
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25 [[image:workflow.png||alt="tauRAMD_workflow"]]
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28 = Who has access? =
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30 All EBRAINS users
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33 (% class="text-uppercase" %)Jupyter notebooks:
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37 **Computation of Protein-Ligand Dissociation rates**: 
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39 **1st_tutorial_tauRAMD_residencetime.ipynb** to estimate residence time from pre-computed RAMD trajectories.
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41 **2nd_tutorial_tauRAMD_egress-routes.ipynb **to investigate dissociation pathways from pre-computed RAMD trajectories.
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44 https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/shared/Molecular%20Tools%3A%20computation%20of%20dissociation%20rates%20/Training_220623/Jupyter_Notebooks
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47 **Computation of Protein-Protein Dissociation rates**:
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49 under development
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52 https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/shared/Molecular%20Tools%3A%20computation%20of%20dissociation%20rates%20/Archive/PP-kinetics.ipynb
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63 {{box title="**Contents**"}}
64 {{toc/}}
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