If you want to cite this work, please use this DOI link for Zenodo
Codes were written by Joo-Chan Kim at Molecular Synthetic Biology Laboratory in Korea Advanced Institute of Science and Technology (http://msbl.kaist.ac.kr).
If you have any questions or improvements to make, please contact me through kimjoochan@kaist.ac.kr .
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Structure & Affinity Prediction using Boltz-2
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Ligand-Protein Docking using Qvina
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MD simulation using OpenMM
Video Tutorial
- Protein-Ligand Complex MD in English
