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@quantaosun

Sun

quantaosun
Chengdu, China
  • [ ] 2 year experience in process chemistry, and 3 year experience in modelling in pharmaceutical industry.
  • [ ] Currently, PhD student in medicinal chemistry, UNSW Sydney
@quantaosun

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Featured work

  1. quantaosun/Ambertools-OpenMM-MD

    Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

    Jupyter Notebook 37
  2. quantaosun/Dock-MD-FEP

    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
  3. quantaosun/Zinc-Million

    Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

    Jupyter Notebook 12
  4. quantaosun/openmm.py

    Open-Sourced: Python script of openmm simulation. For GPU-accelerated molecular dynamics for protein-ligand complex.

    Jupyter Notebook 4
  5. quantaosun/labodock_binder

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

    Jupyter Notebook 5
  6. quantaosun/Pymol_Script

    A python script for PyMol to make protein-ligand interaction images.

    Python 15

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