YANK: GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies.
Documentation and examples can be found at getyank.org
- John D. Chodera
<john.chodera@choderalab.org>(MSKCC) - Andrea Rizzi
<andrea.rizzi@choderalab.org>(WCMC)
- Kim Branson (Stanford)
- Kyle A. Beauchamp (MSKCC)
- Peter M. Eastman (Stanford)
- Mark Friedrichs (Stanford)
- Imran Haque (Stanford)
- Patrick B. Grinaway (MSKCC)
- Christoph Klein (University of Virginia)
- Rosa Luirink (VU Amsterdam)
- Levi Naden (University of Virginia)
- Daniel L. Parton (MSKCC)
- Randy Radmer (Stanford)
- Arien Sebastian Rustenburg (MSKCC)
- Michael Shirts (University of Virginia)
- Kai Wang (University of Virginia)