yansonggu/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 NotebookMIT
No issues in this repository yet.
Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.
Jupyter NotebookMIT
No issues in this repository yet.