YANK: GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies.
- John D. Chodera | [email protected]
- Kyle A. Beauchamp | [email protected]
- Danny L. Parton | [email protected]
- Patrick B. Grinaway | [email protected]
- Michael Shirts | [email protected]
- Imran Haque | [email protected]
- Kim Branson | [email protected]
Documentation and examples can be found at getyank.org