Solvation & Solvent Effects
Fixed-conformer SMD solvation estimates and solvent transfer differences.
Overview
Estimate neutral-molecule solvation with SMD across a curated solvent panel and compare transfer preferences relative to a chosen reference. All solvents use the same gas-prepared geometry. This is a continuum estimate without explicit solvent sampling, crystal energetics, pH effects or conformer free-energy averaging.
Run Solvation & Solvent Effects on Neurosnap
The Solvation & Solvent Effects online webserver allows anybody with a Neurosnap account to run and access Solvation & Solvent Effects, 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
- Fixed-conformer SMD solvation estimates and solvent transfer differences.
- Scientific results with explicit units and documented interpretation limits.
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 Solvation & Solvent Effects 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 Solvation & Solvent Effects in publications or research outputs.
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https://doi.org/10.1063/5.0006074 |
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https://pyscf.org/ |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |