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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 8 2

  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

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