quantaosun
Medicinal Chemistry/Modelling
Funding Links: https://github.com/sponsors/quantaosun
- Name: Sun
- Location: China
- Kind: user
- Followers: 126
- Following: 43
- Total stars: 230
- Repositories count: 205
- Created at: 2022-11-16T18:47:38.774Z
- Updated at: 2025-03-09T14:09:25.961Z
- Last synced at: 2025-03-09T14:09:25.961Z
GitHub Sponsors Profile
[ ] 2 year experience in process chemistry, and 3 year experience in modelling in pharmaceutical industry.
[ ] Currently, PhD student in medicinal chemistry, UNSW Sydney
- Current Sponsors: 0
- Past Sponsors: 0
- Total Sponsors: 0
- Minimum Sponsorship: $2.00
Featured Works
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.
Language: Jupyter Notebook - Stars: 34quantaosun/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.
Language: Jupyter Notebook - Stars: 51quantaosun/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.
Language: Jupyter Notebook - Stars: 11quantaosun/openmm.py
Open-Sourced: Python script of openmm simulation. For GPU-accelerated molecular dynamics for protein-ligand complex.
Language: Jupyter Notebook - Stars: 4quantaosun/labodock_binder
Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.
Language: Jupyter Notebook - Stars: 5quantaosun/Pymol_Script
A python script for PyMol to make protein-ligand interaction images.
Language: Python - Stars: 11