yank (conda): YANK is a testbed for experimenting with algorithms for the efficient computation of small molecule binding free energies to biomolecular targets using alchemical methods. YANK is built on OpenMM, the API for molecular simulation, and uses its GPU-accelerated library implementation for hardware acceleration.
Keywords: alchemical|alchemical-free-energy-calculations|drug-discovery|free-energy|free-energy-perturbation|molecular-dynamics|molecular-dynamics-simulation|mskcc|openmm|python