Become a sponsor to Quantao
- [ ] 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.
Featured work
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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 -
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 -
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 -
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 39 -
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 -
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