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Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies
The SM8 quantum mechanical aqueous continuum solvation model is applied to a 17-molecule test set proposed by Nicholls et al. (J. Med. Chem.2008, 51, 769) to predict free energies of solvation. With the M06-2X density functional, the 6-31G(d) basis set, and CM4M charge model, the root-mean-square er...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2008
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2652251/ https://www.ncbi.nlm.nih.gov/pubmed/18582013 http://dx.doi.org/10.1021/jp8028038 |