A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improveme...
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| Veröffentlicht in: | The journal of physical chemistry. B 2009-04, Vol.113 (14), p.4501-4507 |
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement. |
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| ISSN: | 1520-6106 1520-5207 |
| DOI: | 10.1021/jp806724u |