sonyahanson/yank

GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies

yank

YANK: GPU-accelerated calculation of ligand binding affinities in implicit and explicit solvent using alchemical free energy methodologies.

Documentation

Documentation and examples can be found at getyank.org

Maintainers

• John D. Chodera (MSKCC)
• Patrick B. Grinaway (MSKCC)
• Arien Sebastian Rustenburg (MSKCC)

Contributors

• Kim Branson (Stanford)
• Kyle A. Beauchamp (MSKCC)
• Peter M. Eastman (Stanford)
• Mark Friedrichs (Stanford)
• Imran Haque (Stanford)
• Christoph Klein (University of Virginia)
• Rosa Luirink (VU Amsterdam)
• Levi Naden (University of Virginia)
• Daniel L. Parton (MSKCC)
• Randy Radmer (Stanford)
• Andrea Rizzi (WCMC)
• Michael Shirts (University of Virginia)
• Kai Wang (University of Virginia)