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@JanaShenLab

Jana Shen Lab

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

Popular repositories Loading

  1. CpHMD-Tutorial CpHMD-Tutorial Public

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

    TeX 8 3

  2. kaml-esm kaml-esm Public

    Python 5 1

  3. opioids opioids Public

    Opioid dataset for the paper

    Jupyter Notebook 3

  4. KaMLs KaMLs Public

    ML models for pKa predictions

    Python 3 1

  5. 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

  6. DeepCys DeepCys Public

    Machine learning of cysteine ligandabilities

    Jupyter Notebook 1

Repositories

Showing 10 of 16 repositories
  • kaml-esm Public
    JanaShenLab/kaml-esm’s past year of commit activity
    Python 5 1 1 0 Updated Jan 22, 2026
  • JanaShenLab/CpHMD_ff_comparison’s past year of commit activity
    Python 0 1 1 0 Updated Dec 17, 2025
  • Nitazenes Public

    Scripts and poses presented in Clayton et al., Neuropharmacology (2025)

    JanaShenLab/Nitazenes’s past year of commit activity
    Python 0 0 0 0 Updated Dec 3, 2025
  • AiPP_v1 Public

    Artificial Intelligence Protein Profiling

    JanaShenLab/AiPP_v1’s past year of commit activity
    Python 0 0 0 0 Updated Dec 2, 2025
  • Chitosan_efield Public

    Simulation data related to the paper

    JanaShenLab/Chitosan_efield’s past year of commit activity
    Python 0 0 0 0 Updated Jul 3, 2025
  • chitosan Public
    JanaShenLab/chitosan’s past year of commit activity
    Rich Text Format 0 0 0 0 Updated Jul 2, 2025
  • KaMLs Public

    ML models for pKa predictions

    JanaShenLab/KaMLs’s past year of commit activity
    Python 3 1 0 0 Updated Apr 1, 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

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