SuperWater
Predict protein surface hydration waters from uploaded PDB or mmCIF structures.
Overview
Predict hydration-site water molecule positions on protein surfaces using SuperWater's score-based diffusion model and confidence scoring workflow.
Run SuperWater on Neurosnap
The SuperWater online webserver allows anybody with a Neurosnap account to run and access SuperWater, 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
- Predicts water-molecule positions on protein surfaces from one or more uploaded structures.
- Uses a score-based diffusion model with equivariant neural networks and a confidence model to score candidate waters.
- Returns final predicted water coordinates as CSV plus centroid structure files for visualization.
- Supports PDB and mmCIF inputs through Neurosnap structure handling.
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 SuperWater 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 SuperWater in publications or research outputs.
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Kuang X, Su Z. SuperWater: Predicting Water Molecule Positions on Protein Structures by Generative AI. Communications Chemistry. 2025. https://doi.org/10.1038/s42004-025-01789-4 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |