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  • Chengdu, China
  • 04:39 (UTC +08:00)

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quantaosun/README.md

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  1. Dock-MD-FEP Dock-MD-FEP Public

    Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

    Jupyter Notebook 59 11

  2. Dock-MD-BPMD Dock-MD-BPMD Public

    Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

    Jupyter Notebook 3 1

  3. labodock_binder labodock_binder Public

    Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

    Jupyter Notebook 5 3

  4. NAMD-FEP NAMD-FEP Public

    Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is probably one of the fastest FEP simulation with FREE GPU hardwar…

    Jupyter Notebook 26 9

  5. practical_cheminformatics_tutorials practical_cheminformatics_tutorials Public

    Forked from PatWalters/practical_cheminformatics_tutorials

    Practical Cheminformatics Tutorials

    Jupyter Notebook

  6. rd_filters rd_filters Public

    Forked from PatWalters/rd_filters

    A script to run structural alerts using the RDKit and ChEMBL

    Python