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Update notebooks.md
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@@ -17,26 +17,21 @@ Authors of notebooks are expected to upload their notebook to the Zenodo site fo
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_Alyssa Travitz, Irfan Alibay, Hannah Baumann, David Dotson, James Eastwood, Mike Henry, Josh Horton, Ian Kenney, Iván Pulido, Benjamin Ries, and David Mobley_
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Alchemical free energy calculations are integral to
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state-of-the-art drug discovery pipelines, yet the need for
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domain expertise and reliance on closed-source software
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remain major barriers to their widespread use. The Open
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Free Energy (OpenFE) project is a pre-competitive
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collaboration between academic and industry partners to
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develop an ecosystem of extensible open-source tools for
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accessible and reproducible free energy calculations.
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OpenFE’s ecosystem includes Python-based tools for network
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planning, atom mapping, defining protocols for relative and
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absolute alchemical transformations, simulation execution,
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and data analysis. We will demonstrate how these tools can
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be used out of the box, adapted, or extended to create
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end-to-end workflows enabling robust free energy
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calculations at scale.
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[Colab notebook](https://colab.research.google.com/github/OpenFreeEnergy/ExampleNotebooks/blob/main/showcase/openfe_showcase.ipynb)
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Git repository:
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[https://github.com/OpenFreeEnergy/ExampleNotebooks/tree/main/showcase](https://github.com/OpenFreeEnergy/ExampleNotebooks/tree/main/showcase)
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Alchemical free energy calculations are integral to state-of-the-art drug discovery pipelines,
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yet the need for domain expertise and reliance on closed-source software remain major barriers
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to their widespread use. The Open Free Energy (OpenFE) project is a pre-competitive
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collaboration between academic and industry partners to develop an ecosystem of extensible
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open-source tools for accessible and reproducible free energy calculations. OpenFE’s ecosystem
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includes Python-based tools for network planning, atom mapping, defining protocols for
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relative and absolute alchemical transformations, simulation execution, and data analysis. We
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will demonstrate how these tools can be used out of the box, adapted, or extended to create
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end-to-end workflows enabling robust free energy calculations at scale.
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[Colab notebook](https://colab.research.google.com/github/OpenFreeEnergy/openfe-usrse-demo/blob/main/src/openfe_demo.ipynb)
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GitHub repository: [https://github.com/OpenFreeEnergy/openfe-usrse-demo/](https://github.com/OpenFreeEnergy/openfe-usrse-demo/)
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Open Free Energy: [https://openfree.energy/](https://openfree.energy/)
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