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Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects
BACKGROUND: The formation of intramolecular hydrogen bonds (IHBs) may induce the remarkable changes in molecular physicochemical properties. Within the framework of the extended solvent-contact model, we investigate the effect of implementing the IHB interactions on the accuracy in estimating the mo...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4660792/ https://www.ncbi.nlm.nih.gov/pubmed/26613005 http://dx.doi.org/10.1186/s13321-015-0106-2 |