Replaces commercial binding affinity tools like Schrödinger FEP+. It leverages OpenMM for high-performance molecular dynamics simulations on NVIDIA GPUs.
Tech Stack
PythonPharma & Biotechnology
Why yank?
• GPU acceleration
• Rigorous thermodynamics
• Extensible
Limitations
• High hardware requirements
• Complex configuration
• Slow simulation times
3/4/2026
Last Update
73
Forks
249
Issues
MIT
License
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