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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 9 3

  2. KaML-ESM KaML-ESM Public

    Python 7 1

  3. AiPP_v1 AiPP_v1 Public

    Artificial Intelligence Protein Profiling

    Python 4

  4. opioids opioids Public

    Opioid dataset for the paper

    Jupyter Notebook 3

  5. KaMLs KaMLs Public

    ML models for pKa predictions

    Python 3 1

  6. 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

Repositories

Showing 10 of 17 repositories
  • KaML-ESM Public
    JanaShenLab/KaML-ESM's past year of commit activity
    Python 7 1 0 0 Updated Sep 16, 2026
  • AiPP_v1 Public

    Artificial Intelligence Protein Profiling

    JanaShenLab/AiPP_v1's past year of commit activity
    Python 4 0 0 0 Updated May 12, 2026
  • Fentanyl-insert Public
    JanaShenLab/Fentanyl-insert's past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 27, 2026
  • CpHMD_ff_comparison Public
    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
  • 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 1 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
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