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@quantaosun

Quantao

quantaosun
Australia
  • [ ] I am Quantao, a PhD student from the chemistry department at UNSW Sydney
  • [ ] I am working on kinase inhibitor design and synthesis. I have previous work experience in the pharmaceutical industry for three years before I started my PhD.
  • [ ] I will use the funds to improve my open-source software testing speed by getting more stable GPU resources. Currently, I have to rely heavily on free online computing powers that would interrupt my development at any time.
@quantaosun

Thanks for your support.

Featured work

  1. quantaosun/NAMD-FEP

    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 20
  2. 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 27
  3. quantaosun/NAMD-MD

    Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand si…

    Jupyter Notebook 10
  4. 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 40
  5. quantaosun/Gromacs-MD

    For a solution simulation of a protein ligand complex, based on the Justin's tutorial, allow do all the steps online instead of running everything locally, recommended use on Colab

    Jupyter Notebook 5
  6. quantaosun/Gromacs-ABF

    This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding free energy, supporting both gmx and gmx_mpi, with or without GPU

    Jupyter Notebook 8

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