Projects

Projects

Updated 6 months ago

https://github.com/choderalab/yank • Rank 10.5 • Science 10%

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

alchemical alchemical-free-energy-calculations drug-discovery free-energy free-energy-perturbation molecular-dynamics molecular-dynamics-simulation mskcc openmm python

Updated 6 months ago

https://github.com/choderalab/aura-materials • Science 23%

Code and data for AurA simulations

aurora aurora-kinase biophysics biorxiv chemical-biology computational-biology computational-chemistry elife kinase molecular-dynamics mskcc simulated-data simulation-data-analyzed structural-biology umn

ecosyste.ms

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Open Source Science

https://github.com/choderalab/yank • Rank 10.5 • Science 10%

https://github.com/choderalab/aura-materials • Science 23%