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@JanaShenLab

Jana Shen Lab

The Shen Group Explores Structure-Dynamics-Function Relationships and Inhibition Strategies

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  1. CpHMD-Tutorial CpHMD-Tutorial Public

    Github repository for the LiveCoMS tutorial of the continuous constant pH molecular dynamics method

    TeX 7 2

  2. opioids opioids Public

    Opioid dataset for the paper

    Jupyter Notebook 2

  3. KaMLs KaMLs Public

    ML models for pKa predictions

    Python 2

  4. mOR_fentanyls mOR_fentanyls Public

    Input and analysis scripts for the paper "Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning"

    Jupyter Notebook 1

  5. DeepCys DeepCys Public

    Machine learning of cysteine ligandabilities

    Jupyter Notebook 1

  6. Afatinib_reaction_mechanism Afatinib_reaction_mechanism Public

    QM/MM simulations of the afatinib reaction with EGFR.

    Rich Text Format 1

Repositories

Showing 10 of 12 repositories
  • JanaShenLab/CpHMD_ff_comparison’s past year of commit activity
    Python 0 0 0 0 Updated Feb 4, 2025
  • KaMLs Public

    ML models for pKa predictions

    JanaShenLab/KaMLs’s past year of commit activity
    Python 2 0 0 0 Updated Jan 30, 2025
  • RAF Public

    RAF related studies

    JanaShenLab/RAF’s past year of commit activity
    Shell 0 MIT 0 0 0 Updated Jan 2, 2025
  • DeepCys Public

    Machine learning of cysteine ligandabilities

    JanaShenLab/DeepCys’s past year of commit activity
    Jupyter Notebook 1 Apache-2.0 0 0 0 Updated Aug 22, 2024
  • Afatinib_reaction_mechanism Public

    QM/MM simulations of the afatinib reaction with EGFR.

    JanaShenLab/Afatinib_reaction_mechanism’s past year of commit activity
    Rich Text Format 1 0 0 0 Updated Jul 13, 2024
  • Mpro_H172Y Public

    Data and scripts related to the paper "An Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease"

    JanaShenLab/Mpro_H172Y’s past year of commit activity
    Python 0 1 0 0 Updated Jul 13, 2024
  • opioids Public

    Opioid dataset for the paper

    JanaShenLab/opioids’s past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Jul 13, 2024
  • Hv1_H168 Public
    JanaShenLab/Hv1_H168’s past year of commit activity
    0 0 0 0 Updated Jul 13, 2024
  • JanaShenLab/Michael_Acceptor_Reactivity’s past year of commit activity
    0 0 0 0 Updated Feb 18, 2024
  • chitosan Public
    JanaShenLab/chitosan’s past year of commit activity
    0 0 0 0 Updated Jan 24, 2024

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