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Predictions of hydration free energies from all-atom molecular dynamics simulations
Here, we computed the aqueous solvation (hydration) free energies of 52 small drug-like molecules using an all-atom force field in explicit water. This differs from previous studies in that: (1) this was a blind test (in an event called SAMPL sponsored by OpenEye Software), and (2) the test compound...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2684682/ https://ncbi.nlm.nih.gov/pubmed/19271713 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp806838b |
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