Use OpenFE Hydration Free Energy
Official Neurosnap webserver for accessing OpenFE Hydration Free Energy online.
Overview
Compute absolute hydration free energies for small molecules with the OpenFE framework and rigorous MBAR analysis. SMILES and CCD inputs receive generated, minimized 3D conformers.
Neurosnap Overview
The OpenFE Hydration Free Energy online webserver allows anybody with a Neurosnap account to run and access OpenFE Hydration Free Energy, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Computes absolute hydration free energies with OpenFE on CUDA GPUs.
- Accepts SMILES, CCD codes, and SDF molecules without requiring a protein.
- Generates and minimizes 3D conformers for SMILES, CCD, and non-3D SDF inputs.
- Retains coordinates from uploaded 3D SDF records.
- Supports OpenFF Sage or GAFF2 parameters with rigorous MBAR analysis.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access OpenFE Hydration Free Energy using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using OpenFE Hydration Free Energy in publications or research outputs.
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Alibay, I. et al. The Open Free Energy library. Zenodo, 2025. https://doi.org/10.5281/zenodo.8344247. |
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Eastman, P. et al. OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. PLOS Computational Biology, 2017. https://doi.org/10.1371/journal.pcbi.1005659. |
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Shirts, M.R. & Chodera, J.D. Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics, 2008. https://doi.org/10.1063/1.2978177. |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |
Job Note
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Inputs & Configuration
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Review your configuration, then confirm the estimated credit cost before you run the job.
Note that credit estimates are not guaranteed and runtime can vary depending on inputs and settings.
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